Re3N Structure: AB3_hP4_187_e_fh
| Prototype | : | Re3N |
| AFLOW prototype label | : | AB3_hP4_187_e_fh |
| Strukturbericht designation | : | None |
| Pearson symbol | : | hP4 |
| Space group number | : | 187 |
| Space group symbol | : | $P\bar{6}m2$ |
| AFLOW prototype command | : | aflow --proto=AB3_hP4_187_e_fh --params=$a,c/a,z_{3}$ |
- The reference presents both experimental findings and the results of density functional theory calculations. We obtain our data from the density functional theory calculations at equilibrium (P = 0$), which are consistent with the lattice constants found experimentally.
Hexagonal primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\
\mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\
\mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} & \left(1e\right) & \mbox{N} \\ \mathbf{B}_{2} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(1f\right) & \mbox{Re I} \\ \mathbf{B}_{3} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2h\right) & \mbox{Re II} \\ \mathbf{B}_{4} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(2h\right) & \mbox{Re II} \\ \end{array} \]References
- A. Friedrich, B. Winkler, L. Bayarjargal, W. Morgenroth, E. A. Juarez–Arellano, V. Milman, K. Refson, M. Kunz, and K. Chen, Novel Rhenium Nitrides, Phys. Rev. Lett. 105, 085504 (2010), doi:10.1103/PhysRevLett.105.085504.