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Ga8Cu4S

Alexandria ALEX

Alex-ID: agm097526501 · Space group: P1 (#1)

Basic Information

Formula
Ga8Cu4S
Alex-ID
agm097526501
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.94
ų
Cell a
3.2987
Å
Cell b
9.4059
Å
Cell c
7.4872
Å
α angle
70.11
°
β angle
89.76
°
γ angle
80.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Cu4S
Ga
8.00 · 61.5%
Cu
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-45.6919
eV
Raw total energy
-45.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2070
eV
DOS at Fermi level
3.9127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

Ga4Cu9 Ga2Cu GaS

Computed at

2025-06-22 16:56:47

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: agm097526501).

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 agm097526501
data_agm097526501
_cell_length_a     3.29870
_cell_length_b     9.40585
_cell_length_c     7.48715
_cell_angle_alpha  70.10530
_cell_angle_beta   89.76454
_cell_angle_gamma  80.27055
_cell_volume       214.94127
_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
  Ga1 Ga 0.55389 0.18161 0.24123 1.00000
  Ga2 Ga 0.36025 0.57968 0.08725 1.00000
  Ga3 Ga 0.83274 0.63627 0.68949 1.00000
  Ga4 Ga 0.10282 0.14610 0.61611 1.00000
  Ga5 Ga 0.22541 0.85898 0.34116 1.00000
  Ga6 Ga 0.93933 0.41154 0.36647 1.00000
  Ga7 Ga 0.48001 0.35174 0.77099 1.00000
  Ga8 Ga 0.23597 0.84576 0.83454 1.00000
  Cu1 Cu 0.08527 0.13763 0.96672 1.00000
  Cu2 Cu 0.95065 0.39004 0.02637 1.00000
  Cu3 Cu 0.36303 0.57362 0.45842 1.00000
  Cu4 Cu 0.68805 0.95133 0.55037 1.00000
  S1 S 0.68256 0.93569 0.05089 1.00000
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