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VCu4S5

Alexandria ALEX

Alex-ID: agm003659797 · Space group: I4 (#79)

Basic Information

Formula
VCu4S5
Alex-ID
agm003659797
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
165.49
ų
Cell a
6.1188
Å
Cell b
6.0337
Å
Cell c
6.0337
Å
α angle
75.10
°
β angle
59.53
°
γ angle
59.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu4S5
V
1.00 · 10.0%
Cu
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2380
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-52.3564
eV
Raw total energy
-49.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_223_spg107

Decomposition

CuS VCu3S4

Computed at

2022-04-08 05:05:20.603771

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: agm003659797).

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 agm003659797
data_agm003659797
_cell_length_a     6.11880
_cell_length_b     6.03369
_cell_length_c     6.03369
_cell_angle_alpha  75.10176
_cell_angle_beta   59.53224
_cell_angle_gamma  59.53224
_cell_volume       165.48578
_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 0.05768 0.00000 0.00000 1.00000
  Cu1 Cu 0.42120 0.41939 0.88704 1.00000
  Cu2 Cu 0.84059 0.88704 0.58061 1.00000
  Cu3 Cu 0.30823 0.11296 0.41939 1.00000
  Cu4 Cu 0.72762 0.58061 0.11296 1.00000
  S1 S 0.86875 0.35291 0.77355 1.00000
  S2 S 0.22166 0.77355 0.64709 1.00000
  S3 S 0.64230 0.22645 0.35291 1.00000
  S4 S 0.99521 0.64709 0.22645 1.00000
  S5 S 0.42705 1.00000 1.00000 1.00000
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