Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABCD_tP8_129_c_b_a_c

  • 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)

AsCuSiZr Structure: ABCD_tP8_129_c_b_a_c

Picture of Structure; Click for Big Picture
Prototype : AsCuSiZr
AFLOW prototype label : ABCD_tP8_129_c_b_a_c
Strukturbericht designation : None
Pearson symbol : tP8
Space group number : 129
Space group symbol : $\text{P4/nmm}$
AFLOW prototype command : aflow --proto=ABCD_tP8_129_c_b_a_c
--params=
$a$,$c/a$,$z_{3}$,$z_{4}$


Other compounds with this structure

  • LaOFeAs, AsCuHfSi, As2CuU, Bi2CuMn, CoLiSb2, CuGe2Hf, LaMnSb2, NiPrSb2

  • This is the parent structure for the iron-pnictide superconductors.

Simple Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =&\frac34 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}& =& \frac34 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}& \left(2a\right) & \text{Si} \\ \mathbf{B}_{2} & =&\frac14 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}& =&\frac14 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}& \left(2a\right) & \text{Si} \\ \mathbf{B}_{3} & =&\frac34 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =& \frac34 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2b\right) & \text{Cu} \\ \mathbf{B}_{4} & =&\frac14 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac14 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2b\right) & \text{Cu} \\ \mathbf{B}_{5} & =&\frac14 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{As} \\ \mathbf{B}_{6} & =&\frac34 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& =&\frac34 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}- z_{3} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{As} \\ \mathbf{B}_{7} & =&\frac14 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}+ z_{4} \, \mathbf{a}_{3}& =&\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ z_{4} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{Zr} \\ \mathbf{B}_{8} & =&\frac34 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}& =&\frac34 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}- z_{4} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \text{Zr} \\ \end{array} \]

References

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 1116.

Geometry files


Prototype Generator

aflow --proto=ABCD_tP8_129_c_b_a_c --params=

Species:

Running:

Output: