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CuBiS

Alexandria ALEX

Alex-ID: agm005694980 · Space group: P1 (#1)

Basic Information

Formula
CuBiS
Alex-ID
agm005694980
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.92
ų
Cell a
4.0797
Å
Cell b
6.4018
Å
Cell c
5.7094
Å
α angle
79.89
°
β angle
99.05
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBiS
Cu
2.00 · 33.3%
Bi
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-26.2721
eV
Raw total energy
-24.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0837
eV
DOS at Fermi level
0.5357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11092_spg1

Decomposition

Bi2S3 Cu Bi

Computed at

2023-06-18 12:48:40.070639

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: agm005694980).

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 agm005694980
data_agm005694980
_cell_length_a     4.07969
_cell_length_b     6.40182
_cell_length_c     5.70935
_cell_angle_alpha  79.89318
_cell_angle_beta   99.04649
_cell_angle_gamma  90.13366
_cell_volume       144.92453
_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 0.20371 0.59114 0.66025 1.00000
  Cu2 Cu 0.67749 0.09168 0.60564 1.00000
  Bi1 Bi 0.08436 0.85574 0.09261 1.00000
  Bi2 Bi 0.60235 0.48942 0.17258 1.00000
  S1 S 0.70807 0.42719 0.69077 1.00000
  S2 S 0.16524 0.95165 0.54644 1.00000
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