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Bi2Rh3S2

Alexandria ALEX

Alex-ID: agm002181971 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Bi2Rh3S2
Alex-ID
agm002181971
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.84
ų
Cell a
5.6776
Å
Cell b
5.6776
Å
Cell c
5.6776
Å
α angle
62.93
°
β angle
62.93
°
γ angle
62.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Rh3S2
S
2.00 · 28.6%
Rh
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-41.7740
eV
Raw total energy
-40.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1_spg166

Decomposition

Bi2Rh3S2

Computed at

2018-06-01 03:23:37

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: agm002181971).

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 agm002181971
data_agm002181971
_cell_length_a     5.67759
_cell_length_b     5.67759
_cell_length_c     5.67758
_cell_angle_alpha  62.93136
_cell_angle_beta   62.92965
_cell_angle_gamma  62.93210
_cell_volume       137.83809
_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
  S1 S 0.71647 0.71645 0.71648 1.00000
  S2 S 0.28353 0.28355 0.28352 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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