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GaCu2S3

Alexandria ALEX

Alex-ID: agm003418142 · Space group: Imm2 (#44)

Basic Information

Formula
GaCu2S3
Alex-ID
agm003418142
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
112.13
ų
Cell a
3.7059
Å
Cell b
5.3709
Å
Cell c
6.5100
Å
α angle
114.36
°
β angle
106.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu2S3
Ga
1.00 · 16.7%
Cu
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.7765
eV/atom
Corrected total energy
-28.3903
eV
Raw total energy
-26.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

GaCu2S3

Computed at

2022-02-14 22:51:23.354357

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: agm003418142).

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 agm003418142
data_agm003418142
_cell_length_a     3.70593
_cell_length_b     5.37088
_cell_length_c     6.51001
_cell_angle_alpha  114.36256
_cell_angle_beta   106.53693
_cell_angle_gamma  90.00000
_cell_volume       112.12790
_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 0.50000 0.26158 0.00000 1.00000
  Cu1 Cu 0.83074 0.57440 0.66147 1.00000
  Cu2 Cu 0.16926 0.91293 0.33853 1.00000
  S1 S 1.00000 0.99508 1.00000 1.00000
  S2 S 0.33071 0.33018 0.66142 1.00000
  S3 S 0.66929 0.66877 0.33858 1.00000
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