Navigation

HEAS Data Platform · Materials Science Database

Cu3SBr2

Alexandria ALEX

Alex-ID: agm005753677 · Space group: Imm2 (#44)

Basic Information

Formula
Cu3SBr2
Alex-ID
agm005753677
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
129.43
ų
Cell a
3.8786
Å
Cell b
5.5919
Å
Cell c
6.8696
Å
α angle
114.02
°
β angle
106.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3SBr2
Cu
3.00 · 50.0%
S
1.00 · 16.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-21.9691
eV
Raw total energy
-21.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

Cu3S2 Cu3Br4

Computed at

2023-08-25 05:01:10.133521

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: agm005753677).

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 agm005753677
data_agm005753677
_cell_length_a     3.87860
_cell_length_b     5.59188
_cell_length_c     6.86965
_cell_angle_alpha  114.01647
_cell_angle_beta   106.39743
_cell_angle_gamma  90.00000
_cell_volume       129.43215
_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 1.00000 0.05130 0.00000 1.00000
  Cu2 Cu 0.64972 0.62044 0.29944 1.00000
  Cu3 Cu 0.35028 0.32100 0.70056 1.00000
  S1 S 0.50000 0.24388 1.00000 1.00000
  Br1 Br 0.16610 0.91926 0.33221 1.00000
  Br2 Br 0.83390 0.58705 0.66779 1.00000
Get direct link