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Re3Rh

Alexandria ALEX

Alex-ID: agm005496007 · Space group: I4/mmm (#139)

Basic Information

Formula
Re3Rh
Alex-ID
agm005496007
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.94
ų
Cell a
8.2292
Å
Cell b
8.2292
Å
Cell c
8.2292
Å
α angle
152.58
°
β angle
152.58
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Rh
Re
6.00 · 75.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.0315
eV/atom
Corrected total energy
-89.6434
eV
Raw total energy
-89.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.9312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Re3Rh

Computed at

2023-03-19 03:49:04.341001

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: agm005496007).

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 agm005496007
data_agm005496007
_cell_length_a     8.22920
_cell_length_b     8.22920
_cell_length_c     8.22920
_cell_angle_alpha  152.58349
_cell_angle_beta   152.58349
_cell_angle_gamma  39.16183
_cell_volume       117.94459
_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 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.37312 0.37312 0.00000 1.00000
  Re3 Re 0.00000 0.50000 0.50000 1.00000
  Re4 Re 0.62688 0.62688 0.00000 1.00000
  Re5 Re 0.25000 0.75000 0.50000 1.00000
  Re6 Re 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.87574 0.87574 0.00000 1.00000
  Rh2 Rh 0.12426 0.12426 0.00000 1.00000
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