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Re7Rh

Alexandria ALEX

Alex-ID: agm005490914 · Space group: Fmmm (#69)

Basic Information

Formula
Re7Rh
Alex-ID
agm005490914
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
119.40
ų
Cell a
6.7629
Å
Cell b
6.1755
Å
Cell c
4.7880
Å
α angle
74.98
°
β angle
61.88
°
γ angle
43.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re7Rh
Re
7.00 · 87.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-94.3141
eV
Raw total energy
-94.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
7.7355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_3_spg69

Decomposition

Re3Rh Re

Computed at

2023-03-19 03:46:29.472248

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: agm005490914).

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 agm005490914
data_agm005490914
_cell_length_a     6.76288
_cell_length_b     6.17554
_cell_length_c     4.78802
_cell_angle_alpha  74.97983
_cell_angle_beta   61.87907
_cell_angle_gamma  43.14110
_cell_volume       119.40010
_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 0.87397 0.87397 0.62603 1.00000
  Re2 Re 0.25052 0.25052 0.74948 1.00000
  Re3 Re 0.62603 0.62603 0.87397 1.00000
  Re4 Re 0.00000 0.00000 0.00000 1.00000
  Re5 Re 0.37397 0.37397 0.12603 1.00000
  Re6 Re 0.74948 0.74948 0.25052 1.00000
  Re7 Re 0.12603 0.12603 0.37397 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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