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HEAS Data Platform · Materials Science Database

VCu13P3S16

Alexandria ALEX

Alex-ID: agm008940792 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
VCu13P3S16
Alex-ID
agm008940792
Elements
4
Sites
66
Space group
P-43n (#218)
Crystal system
cubic
Volume
1,155.98
ų
Cell a
10.4950
Å
Cell b
10.4950
Å
Cell c
10.4950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu13P3S16
V
2.00 · 3.0%
Cu
26.00 · 39.4%
P
6.00 · 9.1%
S
32.00 · 48.5%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.6127
eV/atom
Corrected total energy
-331.3694
eV
Raw total energy
-310.1387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8222
Total magnetisation
1.9231
μB

Additional Information

Prototype ID

AB3C13D16_0_spg218

Decomposition

Cu3PS4 VCu3S4 Cu

Computed at

2024-12-06 03:15:03

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: agm008940792).

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 agm008940792
data_agm008940792
_cell_length_a     10.49502
_cell_length_b     10.49502
_cell_length_c     10.49502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1155.97933
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.73934 1.00000
  Cu2 Cu 0.00000 0.26066 0.00000 1.00000
  Cu3 Cu 0.73934 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.73934 0.00000 1.00000
  Cu5 Cu 0.26066 0.00000 0.00000 1.00000
  Cu6 Cu 0.00000 0.00000 0.26066 1.00000
  Cu7 Cu 0.50000 0.23934 0.50000 1.00000
  Cu8 Cu 0.50000 0.50000 0.76066 1.00000
  Cu9 Cu 0.23934 0.50000 0.50000 1.00000
  Cu10 Cu 0.50000 0.50000 0.23934 1.00000
  Cu11 Cu 0.76066 0.50000 0.50000 1.00000
  Cu12 Cu 0.50000 0.76066 0.50000 1.00000
  Cu13 Cu 0.75006 0.24994 0.75006 1.00000
  Cu14 Cu 0.24994 0.75006 0.75006 1.00000
  Cu15 Cu 0.75006 0.75006 0.24994 1.00000
  Cu16 Cu 0.24994 0.24994 0.24994 1.00000
  Cu17 Cu 0.25006 0.25006 0.74994 1.00000
  Cu18 Cu 0.74994 0.25006 0.25006 1.00000
  Cu19 Cu 0.25006 0.74994 0.25006 1.00000
  Cu20 Cu 0.74994 0.74994 0.74994 1.00000
  Cu21 Cu 0.50000 0.00000 0.75000 1.00000
  Cu22 Cu 0.00000 0.25000 0.50000 1.00000
  Cu23 Cu 0.75000 0.50000 0.00000 1.00000
  Cu24 Cu 0.00000 0.75000 0.50000 1.00000
  Cu25 Cu 0.25000 0.50000 0.00000 1.00000
  Cu26 Cu 0.50000 0.00000 0.25000 1.00000
  P1 P 0.00000 0.50000 0.75000 1.00000
  P2 P 0.50000 0.25000 0.00000 1.00000
  P3 P 0.75000 0.00000 0.50000 1.00000
  P4 P 0.50000 0.75000 0.00000 1.00000
  P5 P 0.25000 0.00000 0.50000 1.00000
  P6 P 0.00000 0.50000 0.25000 1.00000
  S1 S 0.87707 0.12293 0.87707 1.00000
  S2 S 0.12293 0.87707 0.87707 1.00000
  S3 S 0.87707 0.87707 0.12293 1.00000
  S4 S 0.12293 0.12293 0.12293 1.00000
  S5 S 0.37707 0.37707 0.62293 1.00000
  S6 S 0.62293 0.37707 0.37707 1.00000
  S7 S 0.37707 0.62293 0.37707 1.00000
  S8 S 0.62293 0.62293 0.62293 1.00000
  S9 S 0.88486 0.37966 0.63534 1.00000
  S10 S 0.62034 0.36466 0.88486 1.00000
  S11 S 0.63534 0.11514 0.62034 1.00000
  S12 S 0.11514 0.62034 0.63534 1.00000
  S13 S 0.37966 0.63534 0.88486 1.00000
  S14 S 0.36466 0.88486 0.62034 1.00000
  S15 S 0.88486 0.62034 0.36466 1.00000
  S16 S 0.62034 0.63534 0.11514 1.00000
  S17 S 0.63534 0.88486 0.37966 1.00000
  S18 S 0.11514 0.37966 0.36466 1.00000
  S19 S 0.37966 0.36466 0.11514 1.00000
  S20 S 0.36466 0.11514 0.37966 1.00000
  S21 S 0.38486 0.13534 0.87966 1.00000
  S22 S 0.12034 0.38486 0.86466 1.00000
  S23 S 0.13534 0.12034 0.61514 1.00000
  S24 S 0.61514 0.13534 0.12034 1.00000
  S25 S 0.87966 0.38486 0.13534 1.00000
  S26 S 0.86466 0.12034 0.38486 1.00000
  S27 S 0.38486 0.86466 0.12034 1.00000
  S28 S 0.12034 0.61514 0.13534 1.00000
  S29 S 0.13534 0.87966 0.38486 1.00000
  S30 S 0.61514 0.86466 0.87966 1.00000
  S31 S 0.87966 0.61514 0.86466 1.00000
  S32 S 0.86466 0.87966 0.61514 1.00000
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