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CsCuS

Alexandria ALEX

Alex-ID: agm005602950 · Space group: P4_122 (#91)

Basic Information

Formula
CsCuS
Alex-ID
agm005602950
Elements
3
Sites
12
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
412.11
ų
Cell a
5.4570
Å
Cell b
5.4570
Å
Cell c
13.8387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuS
Cs
4.00 · 33.3%
Cu
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.8770
eV/atom
Corrected total energy
-47.0993
eV
Raw total energy
-44.4454
eV

Electronic Structure

Indirect band gap
2.2014
eV
Direct band gap
2.2014
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_760_spg91

Decomposition

CsCuS

Computed at

2023-06-19 13:22:45.077307

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: agm005602950).

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 agm005602950
data_agm005602950
_cell_length_a     5.45705
_cell_length_b     5.45705
_cell_length_c     13.83871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.10818
_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
  Cs1 Cs 0.00000 0.74758 1.00000 1.00000
  Cs2 Cs 0.00000 0.25242 0.50000 1.00000
  Cs3 Cs 0.25242 0.00000 0.25000 1.00000
  Cs4 Cs 0.74758 0.00000 0.75000 1.00000
  Cu1 Cu 0.63575 0.63575 0.37500 1.00000
  Cu2 Cu 0.36425 0.36425 0.87500 1.00000
  Cu3 Cu 0.36425 0.63575 0.62500 1.00000
  Cu4 Cu 0.63575 0.36425 0.12500 1.00000
  S1 S 0.50000 0.17587 1.00000 1.00000
  S2 S 0.50000 0.82413 0.50000 1.00000
  S3 S 0.82413 0.50000 0.25000 1.00000
  S4 S 0.17587 0.50000 0.75000 1.00000
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