Navigation

HEAS Data Platform · Materials Science Database

Cu2SBr

Alexandria ALEX

Alex-ID: agm005646622 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu2SBr
Alex-ID
agm005646622
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
343.20
ų
Cell a
6.8654
Å
Cell b
6.5839
Å
Cell c
7.5929
Å
α angle
90.00
°
β angle
89.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SBr
Cu
8.00 · 50.0%
S
4.00 · 25.0%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-62.2466
eV
Raw total energy
-59.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
12.5192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9057_spg14

Decomposition

Cu3S2 Cu3Br4 Cu3S2Br

Computed at

2023-07-13 16:52:19.756460

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: agm005646622).

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 agm005646622
data_agm005646622
_cell_length_a     6.86541
_cell_length_b     6.58385
_cell_length_c     7.59290
_cell_angle_alpha  90.00000
_cell_angle_beta   89.82928
_cell_angle_gamma  90.00002
_cell_volume       343.20386
_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 0.62982 0.61287 0.24557 1.00000
  Cu2 Cu 0.20385 0.82648 0.01048 1.00000
  Cu3 Cu 0.37018 0.11287 0.25443 1.00000
  Cu4 Cu 0.37018 0.38713 0.75443 1.00000
  Cu5 Cu 0.79615 0.17352 0.98952 1.00000
  Cu6 Cu 0.79615 0.32648 0.48952 1.00000
  Cu7 Cu 0.20385 0.67352 0.51048 1.00000
  Cu8 Cu 0.62982 0.88713 0.74557 1.00000
  S1 S 0.65069 0.27636 0.23299 1.00000
  S2 S 0.34931 0.77636 0.26701 1.00000
  S3 S 0.34931 0.72364 0.76701 1.00000
  S4 S 0.65069 0.22364 0.73299 1.00000
  Br1 Br 0.84201 0.76722 0.00942 1.00000
  Br2 Br 0.84201 0.73278 0.50942 1.00000
  Br3 Br 0.15799 0.23278 0.99058 1.00000
  Br4 Br 0.15799 0.26722 0.49058 1.00000
Get direct link