NbPS Structure: ABC_oI12_71_h_j_g

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Prototype : NbPS
AFLOW prototype label : ABC_oI12_71_h_j_g
Strukturbericht designation : None
Pearson symbol : oI12
Space group number : 71
Space group symbol : $Immm$
AFLOW prototype command : aflow --proto=ABC_oI12_71_h_j_g
--params=
$a$,$b/a$,$c/a$,$y_{1}$,$y_{2}$,$z_{3}$


Other compounds with this structure

  • TaPS, NbPSe, HfSbTe, ZrSbTe

Body-centered Orthorhombic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{3} & = & y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{S} \\ \mathbf{B}_{2} & = & -y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{3} & = & -y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{S} \\ \mathbf{B}_{3} & = & \left(\frac{1}{2} +y_{2}\right) \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + y_{2} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{Nb} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} - y_{2}\right) \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2}-y_{2} \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{Nb} \\ \mathbf{B}_{5} & = & z_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + z_{3}c \, \mathbf{\hat{z}} & \left(4j\right) & \mbox{P} \\ \mathbf{B}_{6} & = & -z_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}-z_{3}c \, \mathbf{\hat{z}} & \left(4j\right) & \mbox{P} \\ \end{array} \]

References

  • P. C. Donohue and P. E. Bierstedt, Synthesis, crystal structure, and superconducting properties of niobium phosphorus sulfide, niobium phosphorus selenide and tantalum phosphorus sulfide, Inorg. Chem. 8, 2690–2694 (1969), doi:10.1021/ic50082a031.

Geometry files


Prototype Generator

aflow --proto=ABC_oI12_71_h_j_g --params=

Species:

Running:

Output: