NbAs Structure: AB_tI8_109_a_a
| 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
- S. Furuseth and A. Kjekshus, On the Arsenides and Antimonides of Niobium, Acta Chem. Scand. 18, 1180–1195 (1964), doi:10.3891/acta.chem.scand.18-1180.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).