Ammonia (NH$_{3}$, $D0_{1}$) Structure: A3B_cP16_198_b_a-001
| Prototype | H$_{3}$N |
| AFLOW prototype label | A3B_cP16_198_b_a-001 |
| Strukturbericht designation | $D0_{1}$ |
| Mineral name | ammonia |
| ICSD | 84461 |
| Pearson symbol | cP16 |
| Space group number | 198 |
| Space group symbol | $P2_13$ |
| AFLOW prototype command |
aflow --proto=A3B_cP16_198_b_a-001
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}$ |
Other compounds with this structure
AsH$_{3}$, PH$_{3}$
- In the original Strukturbericht (Ewald, 1931) gave this structure the symbol $D1$. Following the revision of the type-$D$ numbering beginning in volume II (Herman, 1937) this should be renamed $D0_{1}$. We previously used the $D1$ designation, but now list this as $D0_{1}$ for consistency with other $D$-type structures.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (4a) | N I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | N I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | N I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (4a) | N I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{9}}$ | = | $z_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a y_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{10}}$ | = | $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{11}}$ | = | $- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{12}}$ | = | $- z_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{13}}$ | = | $y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{14}}$ | = | $- y_{2} \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{15}}$ | = | $\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (12b) | H I |
| $\mathbf{B_{16}}$ | = | $- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | H I |
References
- R. Boese, N. Niederprüm, D. Bläser, A. Maulitz, M. Y. Antipin, and P. R. Mallinson, Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data, J. Phys. Chem. B 101, 5794–5799 (1997), doi:10.1021/jp970580v.
- P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Prototype Generator
aflow --proto=A3B_cP16_198_b_a --params=$a,x_{1},x_{2},y_{2},z_{2}$