η-Fe$_{2}$Al$_{5}$ Structure: A5B_oC24_63_afg_c-001
| Prototype | Al$_{5}$Fe$_{2}$ |
| AFLOW prototype label | A5B_oC24_63_afg_c-001 |
| ICSD | 105132 |
| Pearson symbol | oC24 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=A5B_oC24_63_afg_c-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}$ |
- The Al-I (4a) sites are occupied 34% of the time, while the Al-III (8g) sites are 24% occupied, giving a stoichiometry near Fe$_{2}$Al$_{5}$.
- We have shifted the origin to move the Al-I atom from the (4b) site in (Burkhardt, 1994) to the (4a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Al I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Fe I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Fe I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8f) | Al II |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Al II |
| $\mathbf{B_{7}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Al II |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8f) | Al II |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Al III |
| $\mathbf{B_{10}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Al III |
| $\mathbf{B_{11}}$ | = | $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Al III |
| $\mathbf{B_{12}}$ | = | $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Al III |
References
- U. Burkhardt, Y. Grin, M. Ellner, and K. Peters, Structure refinement of the iron-aluminium phase with the approximate composition Fe$_{2}$Al$_{5}$, Acta Crystallogr. Sect. B 50, 313–316 (1994), doi:10.1107/S0108768193013989.
Found in
- T. Tsukahara, N. Takata, S. Kobayashi, and M. Takeyama, Mechanical Properties of Fe$_{2}$Al$_{5}$ and FeAl$_{3}$ Intermetallic Phases at Ambient Temperature, Tetsu-to-Hagane 102, 29–35 (2016), doi:10.2355/tetsutohagane.TETSU-2015-063.
Prototype Generator
aflow --proto=A5B_oC24_63_afg_c --params=$a,b/a,c/a,y_{2},y_{3},z_{3},x_{4},y_{4}$