AuCN Structure: ABC_hP3_183_a_a_a-001
- We use the data taken by (Hibble, 2004) at 300K.
- Space group $P6mm$ #183 allows an arbitrary choice for the origin of the $z$-axis. Here we set the origin so that $z_{2} = 0$ for the carbon (1a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (1a) | Au I |
| $\mathbf{B_{2}}$ | = | $z_{2} \, \mathbf{a}_{3}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (1a) | C I |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{3}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (1a) | N I |
References
- S. J. Hibble, A. C. Hannon, and S. M. Cheyne, Structure of AuCN Determined from Total Neutron Diffraction, Inorg. Chem. 42, 4724–4730 (2003), doi:10.1021/ic0342043.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
First cited in
- 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)
Geometry files
Prototype Generator
aflow --proto=ABC_hP3_183_a_a_a --params=$a,c/a,z_{1},z_{2},z_{3}$