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VCuS4

Alexandria ALEX

Alex-ID: agm005229143 · Space group: Imma (#74)

Basic Information

Formula
VCuS4
Alex-ID
agm005229143
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
228.41
ų
Cell a
7.0752
Å
Cell b
7.0752
Å
Cell c
7.0752
Å
α angle
130.10
°
β angle
118.70
°
γ angle
82.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuS4
V
2.00 · 16.7%
Cu
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
-0.7478
eV/atom
Corrected total energy
-68.5499
eV
Raw total energy
-63.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.7638
Total magnetisation
0.3556
μB

Additional Information

Prototype ID

ABC4_2267_spg74

Decomposition

VCu3S4 VS4

Computed at

2023-05-06 11:06:07.476130

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: agm005229143).

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 agm005229143
data_agm005229143
_cell_length_a     7.07520
_cell_length_b     7.07520
_cell_length_c     7.07520
_cell_angle_alpha  130.10135
_cell_angle_beta   118.70492
_cell_angle_gamma  82.85155
_cell_volume       228.40989
_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
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.35925 0.10925 0.25000 1.00000
  Cu2 Cu 0.64075 0.89075 0.75000 1.00000
  S1 S 0.22438 0.30116 0.57678 1.00000
  S2 S 0.22438 0.64760 0.92322 1.00000
  S3 S 0.73129 0.21586 0.51543 1.00000
  S4 S 0.20043 0.21586 0.98457 1.00000
  S5 S 0.77562 0.69884 0.42322 1.00000
  S6 S 0.77562 0.35240 0.07678 1.00000
  S7 S 0.26871 0.78414 0.48457 1.00000
  S8 S 0.79957 0.78414 0.01543 1.00000
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