AlN (cI16) Structure : AB_cI16_217_c_c

Picture of Structure; Click for Big Picture
Prototype : AlN
AFLOW prototype label : AB_cI16_217_c_c
Strukturbericht designation : None
Pearson symbol : cI16
Space group number : 217
Space group symbol : $I\bar{4}3m$
AFLOW prototype command : aflow --proto=AB_cI16_217_c_c
--params=
$a$,$x_{1}$,$x_{2}$



Body-centered Cubic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 2x_{1} \, \mathbf{a}_{1} + 2x_{1} \, \mathbf{a}_{2} + 2x_{1} \, \mathbf{a}_{3} & = & x_{1}a \, \mathbf{\hat{x}} + x_{1}a \, \mathbf{\hat{y}} + x_{1}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{Al} \\ \mathbf{B}_{2} & = & -2x_{1} \, \mathbf{a}_{3} & = & -x_{1}a \, \mathbf{\hat{x}}-x_{1}a \, \mathbf{\hat{y}} + x_{1}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{Al} \\ \mathbf{B}_{3} & = & -2x_{1} \, \mathbf{a}_{2} & = & -x_{1}a \, \mathbf{\hat{x}} + x_{1}a \, \mathbf{\hat{y}}-x_{1}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{Al} \\ \mathbf{B}_{4} & = & -2x_{1} \, \mathbf{a}_{1} & = & x_{1}a \, \mathbf{\hat{x}}-x_{1}a \, \mathbf{\hat{y}}-x_{1}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{Al} \\ \mathbf{B}_{5} & = & 2x_{2} \, \mathbf{a}_{1} + 2x_{2} \, \mathbf{a}_{2} + 2x_{2} \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + x_{2}a \, \mathbf{\hat{y}} + x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{6} & = & -2x_{2} \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-x_{2}a \, \mathbf{\hat{y}} + x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{7} & = & -2x_{2} \, \mathbf{a}_{2} & = & -x_{2}a \, \mathbf{\hat{x}} + x_{2}a \, \mathbf{\hat{y}}-x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{8} & = & -2x_{2} \, \mathbf{a}_{1} & = & x_{2}a \, \mathbf{\hat{x}}-x_{2}a \, \mathbf{\hat{y}}-x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \end{array} \]

References

  • C. Liu, M. Chen, J. Li, L. Liu, P. Li, M. Ma, C. Shao, J. He, and T. Liang, A first–principles study of novel cubic AlN phases, J. Phys. Chem. Solids 130, 58–66 (2019), doi:10.1016/j.jpcs.2019.02.009.

Geometry files


Prototype Generator

aflow --proto=AB_cI16_217_c_c --params=

Species:

Running:

Output: