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ReRh8

Alexandria ALEX

Alex-ID: agm017277498 · Space group: C2/m (#12)

Basic Information

Formula
ReRh8
Alex-ID
agm017277498
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.07
ų
Cell a
6.0838
Å
Cell b
6.0838
Å
Cell c
6.0828
Å
α angle
72.48
°
β angle
72.48
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReRh8
Re
1.00 · 11.1%
Rh
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-71.8806
eV
Raw total energy
-71.8806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_71_spg71

Decomposition

ReRh8

Computed at

2024-09-13 12:41:54.741819

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: agm017277498).

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 agm017277498
data_agm017277498
_cell_length_a     6.08378
_cell_length_b     6.08378
_cell_length_c     6.08279
_cell_angle_alpha  72.48098
_cell_angle_beta   72.48098
_cell_angle_gamma  36.85727
_cell_volume       128.06551
_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 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.94565 0.94565 0.32905 1.00000
  Rh2 Rh 0.05435 0.05435 0.67095 1.00000
  Rh3 Rh 0.38828 0.38828 0.67440 1.00000
  Rh4 Rh 0.61172 0.61172 0.32560 1.00000
  Rh5 Rh 0.72137 0.72137 0.67109 1.00000
  Rh6 Rh 0.16083 0.16083 0.99936 1.00000
  Rh7 Rh 0.27863 0.27863 0.32891 1.00000
  Rh8 Rh 0.83917 0.83917 0.00064 1.00000
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