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Cu2BiRh3Se8

Alexandria ALEX

Alex-ID: agm040904679 · Space group: R-3m (#166)

Basic Information

Formula
Cu2BiRh3Se8
Alex-ID
agm040904679
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.80
ų
Cell a
7.5819
Å
Cell b
7.5819
Å
Cell c
7.5819
Å
α angle
59.52
°
β angle
59.52
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2BiRh3Se8
Cu
2.00 · 14.3%
Bi
1.00 · 7.1%
Rh
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.3117
eV/atom
Corrected total energy
-66.5443
eV
Raw total energy
-66.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Cu(RhSe2)2 Cu3Se2 Bi2Se3 RhSe2

Computed at

2025-02-04 11:54:10

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: agm040904679).

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 agm040904679
data_agm040904679
_cell_length_a     7.58187
_cell_length_b     7.58187
_cell_length_c     7.58187
_cell_angle_alpha  59.51693
_cell_angle_beta   59.51693
_cell_angle_gamma  59.51693
_cell_volume       304.80130
_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
  Cu1 Cu 0.37295 0.37295 0.37295 1.00000
  Cu2 Cu 0.62705 0.62705 0.62705 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.23882 0.23882 0.23882 1.00000
  Se2 Se 0.25906 0.77036 0.25906 1.00000
  Se3 Se 0.25906 0.25906 0.77036 1.00000
  Se4 Se 0.77036 0.25906 0.25906 1.00000
  Se5 Se 0.76118 0.76118 0.76118 1.00000
  Se6 Se 0.74094 0.22964 0.74094 1.00000
  Se7 Se 0.74094 0.74094 0.22964 1.00000
  Se8 Se 0.22964 0.74094 0.74094 1.00000
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