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ReRh2

Alexandria ALEX

Alex-ID: agm003196201 · Space group: C2/m (#12)

Basic Information

Formula
ReRh2
Alex-ID
agm003196201
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.38
ų
Cell a
7.2162
Å
Cell b
2.7212
Å
Cell c
7.2187
Å
α angle
79.19
°
β angle
110.68
°
γ angle
138.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRh2
Re
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.0892
eV/atom
Corrected total energy
-54.8374
eV
Raw total energy
-54.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
4.7143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_104_spg2

Decomposition

ReRh2

Computed at

2021-12-03 04:39:39.722047

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: agm003196201).

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 agm003196201
data_agm003196201
_cell_length_a     7.21625
_cell_length_b     2.72123
_cell_length_c     7.21874
_cell_angle_alpha  79.18728
_cell_angle_beta   110.68312
_cell_angle_gamma  138.94854
_cell_volume       86.37701
_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 0.99556 0.99465 0.99831 1.00000
  Re2 Re 0.83778 0.50535 0.33503 1.00000
  Rh1 Rh 0.67221 0.00873 0.67237 1.00000
  Rh2 Rh 0.51120 0.51467 0.01111 1.00000
  Rh3 Rh 0.32214 0.98533 0.32222 1.00000
  Rh4 Rh 0.16112 0.49127 0.66096 1.00000
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