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CuAsS2Br

Alexandria ALEX

Alex-ID: agm005010329 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CuAsS2Br
Alex-ID
agm005010329
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.71
ų
Cell a
4.8618
Å
Cell b
7.3771
Å
Cell c
7.9241
Å
α angle
103.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAsS2Br
Cu
2.00 · 20.0%
As
2.00 · 20.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-41.0276
eV
Raw total energy
-38.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Cu3AsS4 AsSBr AsS5Br AsBr3

Computed at

2022-08-05 01:17:13.719776

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: agm005010329).

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 agm005010329
data_agm005010329
_cell_length_a     4.86182
_cell_length_b     7.37712
_cell_length_c     7.92412
_cell_angle_alpha  103.18929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.71141
_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 0.52478 0.38045 1.00000
  Cu2 Cu 0.75000 0.47522 0.61955 1.00000
  As1 As 0.25000 0.70464 0.89722 1.00000
  As2 As 0.75000 0.29536 0.10278 1.00000
  S1 S 0.75000 0.53332 0.35172 1.00000
  S2 S 0.25000 0.46668 0.64828 1.00000
  S3 S 0.75000 0.59550 0.89718 1.00000
  S4 S 0.25000 0.40450 0.10282 1.00000
  Br1 Br 0.25000 0.96450 0.75111 1.00000
  Br2 Br 0.75000 0.03550 0.24889 1.00000
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