Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB4_tI10_87_a_h

  • 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)

Ni4Mo ($D1_{a}$) Structure: AB4_tI10_87_a_h

Picture of Structure; Click for Big Picture
Prototype : Ni4Mo
AFLOW prototype label : AB4_tI10_87_a_h
Strukturbericht designation : $D1_{a}$
Pearson symbol : tI10
Space group number : 87
Space group symbol : $\text{I4/m}$
AFLOW prototype command : aflow --proto=AB4_tI10_87_a_h
--params=
$a$,$c/a$,$x_{2}$,$y_{2}$


Other compounds with this structure

  • Ag4Lu, Ag4Sc, Au4Cr, Au4Er, Au4Ho, Au4Lu, Au4Mn, Au4V, Au4Yb, Ni4W

Body-centered Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \text{Mo} \\ \mathbf{B_2} & = &y_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}& = &x_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \text{Ni} \\ \mathbf{B_3} & = &- y_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}& = &- x_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \text{Ni} \\ \mathbf{B_4} & = &x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+ \left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}& = &- y_{2} \, a \, \mathbf{\hat{x}}+ x_{2} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \text{Ni} \\ \mathbf{B_5} & = &- x_{2} \, \mathbf{a}_{1}+ y_{2} \, \mathbf{a}_{2}+ \left(y_{2} - x_{2}\right) \, \mathbf{a}_{3}& = &y_{2} \, a \, \mathbf{\hat{x}}- x_{2} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \text{Ni} \\ \end{array} \]

References

Geometry files


Prototype Generator

aflow --proto=AB4_tI10_87_a_h --params=

Species:

Running:

Output: