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CuBiS2Br

Alexandria ALEX

Alex-ID: agm005010331 · Space group: P2_1/m (#11)

Basic Information

Formula
CuBiS2Br
Alex-ID
agm005010331
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
291.43
ų
Cell a
4.6024
Å
Cell b
7.7056
Å
Cell c
9.3393
Å
α angle
118.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBiS2Br
Cu
2.00 · 20.0%
Bi
2.00 · 20.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-41.5964
eV
Raw total energy
-38.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1723_spg11

Decomposition

CuS BiSBr

Computed at

2022-08-04 23:45:33.181982

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: agm005010331).

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 agm005010331
data_agm005010331
_cell_length_a     4.60240
_cell_length_b     7.70558
_cell_length_c     9.33935
_cell_angle_alpha  118.36965
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.43356
_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 0.25000 0.57067 0.41143 1.00000
  Cu2 Cu 0.75000 0.42933 0.58857 1.00000
  Bi1 Bi 0.25000 0.69483 0.92787 1.00000
  Bi2 Bi 0.75000 0.30517 0.07213 1.00000
  S1 S 0.75000 0.54832 0.41008 1.00000
  S2 S 0.25000 0.45168 0.58992 1.00000
  S3 S 0.75000 0.46196 0.84047 1.00000
  S4 S 0.25000 0.53804 0.15953 1.00000
  Br1 Br 0.25000 0.01573 0.83134 1.00000
  Br2 Br 0.75000 0.98427 0.16866 1.00000
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