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Cs(Cu4S3)2

Alexandria ALEX

Alex-ID: agm072465563 · Space group: R-3 (#148)

Basic Information

Formula
Cs(Cu4S3)2
Alex-ID
agm072465563
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.77
ų
Cell a
6.8077
Å
Cell b
6.8077
Å
Cell c
6.8077
Å
α angle
99.52
°
β angle
99.52
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Cu4S3)2
Cs
1.00 · 6.7%
Cu
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.5262
eV/atom
Corrected total energy
-66.7934
eV
Raw total energy
-62.8126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cu3S2 CuS CsCu3S2

Computed at

2024-10-07 09:00:21.642883

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: agm072465563).

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 agm072465563
data_agm072465563
_cell_length_a     6.80772
_cell_length_b     6.80772
_cell_length_c     6.80772
_cell_angle_alpha  99.52433
_cell_angle_beta   99.52433
_cell_angle_gamma  99.52433
_cell_volume       300.77341
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.64450 0.64450 0.64450 1.00000
  Cu2 Cu 0.35550 0.35550 0.35550 1.00000
  Cu3 Cu 0.82828 0.37450 0.45810 1.00000
  Cu4 Cu 0.37450 0.45810 0.82828 1.00000
  Cu5 Cu 0.45810 0.82828 0.37450 1.00000
  Cu6 Cu 0.17172 0.62550 0.54190 1.00000
  Cu7 Cu 0.62550 0.54190 0.17172 1.00000
  Cu8 Cu 0.54190 0.17172 0.62550 1.00000
  S1 S 0.43901 0.86821 0.71645 1.00000
  S2 S 0.86821 0.71645 0.43901 1.00000
  S3 S 0.71645 0.43901 0.86821 1.00000
  S4 S 0.56099 0.13179 0.28355 1.00000
  S5 S 0.13179 0.28355 0.56099 1.00000
  S6 S 0.28355 0.56099 0.13179 1.00000
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