Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B3C8_oP26_55_h_ag_2g2h

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

Nb2Pd3Se8 Structure : A2B3C8_oP26_55_h_ag_2g2h

Picture of Structure; Click for Big Picture
Prototype : Nb2Pd3Se8
AFLOW prototype label : A2B3C8_oP26_55_h_ag_2g2h
Strukturbericht designation : None
Pearson symbol : oP26
Space group number : 55
Space group symbol : $Pbam$
AFLOW prototype command : aflow --proto=A2B3C8_oP26_55_h_ag_2g2h
--params=
$a$,$b/a$,$c/a$,$x_{2}$,$y_{2}$,$x_{3}$,$y_{3}$,$x_{4}$,$y_{4}$,$x_{5}$,$y_{5}$,$x_{6}$,$y_{6}$,$x_{7}$,$y_{7}$


Other compounds with this structure

  • Ta2Pd3Se8

Simple Orthorhombic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \text{Pd I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}b \, \mathbf{\hat{y}} & \left(2a\right) & \text{Pd I} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Pd II} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Pd II} \\ \mathbf{B}_{5} & = & \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{2}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{2}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Pd II} \\ \mathbf{B}_{6} & = & \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{2}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{2}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Pd II} \\ \mathbf{B}_{7} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} & = & x_{3}a \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se I} \\ \mathbf{B}_{8} & = & -x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} & = & -x_{3}a \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se I} \\ \mathbf{B}_{9} & = & \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{3}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se I} \\ \mathbf{B}_{10} & = & \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{3}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se I} \\ \mathbf{B}_{11} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se II} \\ \mathbf{B}_{12} & = & -x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se II} \\ \mathbf{B}_{13} & = & \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{4}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se II} \\ \mathbf{B}_{14} & = & \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{4}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Se II} \\ \mathbf{B}_{15} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Nb} \\ \mathbf{B}_{16} & = & -x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Nb} \\ \mathbf{B}_{17} & = & \left(\frac{1}{2} - x_{5}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{5}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{5}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{5}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Nb} \\ \mathbf{B}_{18} & = & \left(\frac{1}{2} +x_{5}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{5}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{5}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{5}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Nb} \\ \mathbf{B}_{19} & = & x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + y_{6}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se III} \\ \mathbf{B}_{20} & = & -x_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-y_{6}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se III} \\ \mathbf{B}_{21} & = & \left(\frac{1}{2} - x_{6}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{6}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{6}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{6}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se III} \\ \mathbf{B}_{22} & = & \left(\frac{1}{2} +x_{6}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{6}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{6}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{6}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se III} \\ \mathbf{B}_{23} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se IV} \\ \mathbf{B}_{24} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se IV} \\ \mathbf{B}_{25} & = & \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{7}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{7}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se IV} \\ \mathbf{B}_{26} & = & \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{7}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{7}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Se IV} \\ \end{array} \]

References

  • D. A. Keszler and J. A. Ibers, A new structural type in ternary chalcogenide chemistry: Structure and properties of Nb2Pd3Se8, J. Solid State Chem. 52, 73–79 (1984), doi:10.1016/0022-4596(84)90200-7.

Geometry files


Prototype Generator

aflow --proto=A2B3C8_oP26_55_h_ag_2g2h --params=

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