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V5CuS8

Alexandria ALEX

Alex-ID: agm006117747 · Space group: F-43m (#216)

Basic Information

Formula
V5CuS8
Alex-ID
agm006117747
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
241.93
ų
Cell a
6.9942
Å
Cell b
6.9942
Å
Cell c
6.9942
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5CuS8
V
5.00 · 35.7%
Cu
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-1.1846
eV/atom
Corrected total energy
-99.3574
eV
Raw total energy
-94.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8746
Total magnetisation
6.1189
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

V2S3 VCu3S4 Cu

Computed at

2023-08-11 08:04:45.605712

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: agm006117747).

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 agm006117747
data_agm006117747
_cell_length_a     6.99417
_cell_length_b     6.99417
_cell_length_c     6.99417
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       241.93196
_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 0.00000 0.00000 1.00000
  V2 V 0.60752 0.60752 0.17744 1.00000
  V3 V 0.60752 0.60752 0.60752 1.00000
  V4 V 0.17744 0.60752 0.60752 1.00000
  V5 V 0.60752 0.17744 0.60752 1.00000
  Cu1 Cu 0.25000 0.25000 0.25000 1.00000
  S1 S 0.37692 0.86924 0.37692 1.00000
  S2 S 0.86924 0.37692 0.37692 1.00000
  S3 S 0.37692 0.37692 0.37692 1.00000
  S4 S 0.37692 0.37692 0.86924 1.00000
  S5 S 0.86423 0.86423 0.40730 1.00000
  S6 S 0.40730 0.86423 0.86423 1.00000
  S7 S 0.86423 0.86423 0.86423 1.00000
  S8 S 0.86423 0.40730 0.86423 1.00000
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