NbAs Structure: AB_tI8_109_a_a

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Prototype : NbAs
AFLOW prototype label : AB_tI8_109_a_a
Strukturbericht designation : None
Pearson symbol : tI8
Space group number : 109
Space group symbol : $I4_{1}md$
AFLOW prototype command : aflow --proto=AB_tI8_109_a_a
--params=
$a$,$c/a$,$z_{1}$,$z_{2}$


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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{1} + z_{1} \, \mathbf{a}_{2} & = & z_{1}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{As} \\ \mathbf{B}_{2} & = & \left(\frac{3}{4} +z_{1}\right) \, \mathbf{a}_{1} + \left(\frac{1}{4} +z_{1}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \left(\frac{1}{4} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{As} \\ \mathbf{B}_{3} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Nb} \\ \mathbf{B}_{4} & = & \left(\frac{3}{4} +z_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{4} +z_{2}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \left(\frac{1}{4} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Nb} \\ \end{array} \]

References

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).

Geometry files


Prototype Generator

aflow --proto=AB_tI8_109_a_a --params=

Species:

Running:

Output: