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Cu2H3S4

Alexandria ALEX

Alex-ID: agm005657908 · Space group: C2/c (#15)

Basic Information

Formula
Cu2H3S4
Alex-ID
agm005657908
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
313.25
ų
Cell a
7.5737
Å
Cell b
8.8549
Å
Cell c
8.8552
Å
α angle
51.19
°
β angle
131.59
°
γ angle
131.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H3S4
Cu
4.00 · 22.2%
H
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-74.7916
eV
Raw total energy
-69.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_965_spg15

Decomposition

H2S H2S5 CuS

Computed at

2023-06-27 05:31:04.944340

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: agm005657908).

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 agm005657908
data_agm005657908
_cell_length_a     7.57369
_cell_length_b     8.85485
_cell_length_c     8.85516
_cell_angle_alpha  51.19338
_cell_angle_beta   131.59197
_cell_angle_gamma  131.59408
_cell_volume       313.25272
_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 0.64106 0.28557 0.27108 1.00000
  Cu2 Cu 0.85895 0.72892 0.71442 1.00000
  Cu3 Cu 0.35894 0.71443 0.72891 1.00000
  Cu4 Cu 0.14105 0.27108 0.28558 1.00000
  H1 H 0.00065 0.14926 0.99945 1.00000
  H2 H 0.49935 0.00056 0.85075 1.00000
  H3 H 0.99935 0.85074 0.00055 1.00000
  H4 H 0.50065 0.99944 0.14925 1.00000
  H5 H 0.75001 0.43313 0.56688 1.00000
  H6 H 0.24999 0.56687 0.43312 1.00000
  S1 S 0.45863 0.17866 0.00153 1.00000
  S2 S 0.04137 0.99847 0.82134 1.00000
  S3 S 0.54137 0.82134 0.99847 1.00000
  S4 S 0.95863 0.00153 0.17866 1.00000
  S5 S 0.01102 0.44907 0.25507 1.00000
  S6 S 0.48898 0.74493 0.55094 1.00000
  S7 S 0.98898 0.55093 0.74493 1.00000
  S8 S 0.51102 0.25507 0.44906 1.00000
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