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Re3Rh

Alexandria ALEX

Alex-ID: agm005490916 · Space group: C2/m (#12)

Basic Information

Formula
Re3Rh
Alex-ID
agm005490916
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.38
ų
Cell a
6.1596
Å
Cell b
6.1596
Å
Cell c
9.1359
Å
α angle
52.64
°
β angle
52.64
°
γ angle
25.88
°

Composition

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

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-89.3224
eV
Raw total energy
-89.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1637_spg12

Decomposition

Re3Rh

Computed at

2023-03-20 10:24:45.924695

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: agm005490916).

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 agm005490916
data_agm005490916
_cell_length_a     6.15962
_cell_length_b     6.15962
_cell_length_c     9.13585
_cell_angle_alpha  52.64093
_cell_angle_beta   52.64093
_cell_angle_gamma  25.87781
_cell_volume       118.38418
_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 0.31632 0.31632 0.56051 1.00000
  Re2 Re 0.18673 0.18673 0.93701 1.00000
  Re3 Re 0.06482 0.06482 0.31256 1.00000
  Re4 Re 0.93518 0.93518 0.68744 1.00000
  Re5 Re 0.81327 0.81327 0.06299 1.00000
  Re6 Re 0.68368 0.68368 0.43949 1.00000
  Rh1 Rh 0.56313 0.56313 0.81329 1.00000
  Rh2 Rh 0.43687 0.43687 0.18671 1.00000
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