Re3N Structure: AB3_hP4_187_e_fh

Picture of Structure; Click for Big Picture
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.

Geometry files


Prototype Generator

aflow --proto=AB3_hP4_187_e_fh --params=

Species:

Running:

Output: