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Cu2SbS4

Alexandria ALEX

Alex-ID: agm003449869 · Space group: Cccm (#66)

Basic Information

Formula
Cu2SbS4
Alex-ID
agm003449869
Elements
3
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
276.45
ų
Cell a
5.1616
Å
Cell b
5.1616
Å
Cell c
10.5955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SbS4
Cu
4.00 · 28.6%
Sb
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-63.3686
eV
Raw total energy
-58.0609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
13.0231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1474_spg66

Decomposition

CuS2 Sb2S3 CuS

Computed at

2022-02-19 22:53:54.848599

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: agm003449869).

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 agm003449869
data_agm003449869
_cell_length_a     5.16164
_cell_length_b     5.16164
_cell_length_c     10.59549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.67407
_cell_volume       276.45190
_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 0.06378 0.77767 0.00000 1.00000
  Cu2 Cu 0.93622 0.22233 0.00000 1.00000
  Cu3 Cu 0.22233 0.93622 0.50000 1.00000
  Cu4 Cu 0.77767 0.06378 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.25000 1.00000
  Sb2 Sb 0.50000 0.50000 0.75000 1.00000
  S1 S 0.60692 0.84227 0.00000 1.00000
  S2 S 0.39308 0.15773 0.00000 1.00000
  S3 S 0.15773 0.39308 0.50000 1.00000
  S4 S 0.84227 0.60692 0.50000 1.00000
  S5 S 0.50000 0.00000 0.32918 1.00000
  S6 S 0.00000 0.50000 0.17082 1.00000
  S7 S 0.50000 0.00000 0.67082 1.00000
  S8 S 0.00000 0.50000 0.82918 1.00000
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