Navigation

HEAS Data Platform · Materials Science Database

ReRh

Alexandria ALEX

Alex-ID: agm005489318 · Space group: P4mm (#99)

Basic Information

Formula
ReRh
Alex-ID
agm005489318
Elements
2
Sites
8
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
116.18
ų
Cell a
2.7203
Å
Cell b
2.7203
Å
Cell c
15.7001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRh
Re
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-79.7251
eV
Raw total energy
-79.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.1159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_17_spg99

Decomposition

ReRh

Computed at

2023-03-19 03:45:10.821968

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489318).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005489318
data_agm005489318
_cell_length_a     2.72027
_cell_length_b     2.72027
_cell_length_c     15.70011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.17847
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Re1 Re 0.00000 0.00000 0.00337 1.00000
  Re2 Re 0.50000 0.50000 0.87486 1.00000
  Re3 Re 0.50000 0.50000 0.62408 1.00000
  Re4 Re 0.50000 0.50000 0.37223 1.00000
  Rh1 Rh 0.00000 0.00000 0.74960 1.00000
  Rh2 Rh 0.00000 0.00000 0.49969 1.00000
  Rh3 Rh 0.00000 0.00000 0.25416 1.00000
  Rh4 Rh 0.50000 0.50000 0.12201 1.00000
Get direct link