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VInCu12(PS8)2

Alexandria ALEX

Alex-ID: agm011104545 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
VInCu12(PS8)2
Alex-ID
agm011104545
Elements
5
Sites
32
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
584.51
ų
Cell a
9.1234
Å
Cell b
9.1234
Å
Cell c
9.1234
Å
α angle
109.82
°
β angle
109.82
°
γ angle
108.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VInCu12(PS8)2
V
1.00 · 3.1%
In
1.00 · 3.1%
Cu
12.00 · 37.5%
P
2.00 · 6.3%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-159.0218
eV
Raw total energy
-148.4065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
21.7601
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D12E16_0_spg121

Decomposition

CuS InCu2S3 Cu3PS4 VCu3S4

Computed at

2025-03-02 01:26:25

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: agm011104545).

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 agm011104545
data_agm011104545
_cell_length_a     9.12337
_cell_length_b     9.12337
_cell_length_c     9.12337
_cell_angle_alpha  109.82399
_cell_angle_beta   109.82399
_cell_angle_gamma  108.76797
_cell_volume       584.51402
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25168 0.76057 0.00000 1.00000
  Cu2 Cu 0.50752 0.24860 0.25461 1.00000
  Cu3 Cu 0.25291 0.99399 0.74539 1.00000
  Cu4 Cu 0.74832 0.74832 0.50889 1.00000
  Cu5 Cu 0.49248 0.74709 0.74107 1.00000
  Cu6 Cu 0.74709 0.49248 0.74107 1.00000
  Cu7 Cu 0.76057 0.25168 0.00000 1.00000
  Cu8 Cu 0.99399 0.25291 0.74539 1.00000
  Cu9 Cu 0.24860 0.50752 0.25461 1.00000
  Cu10 Cu 0.23943 0.23943 0.49111 1.00000
  Cu11 Cu 0.00601 0.75140 0.25893 1.00000
  Cu12 Cu 0.75140 0.00601 0.25893 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50221 0.77322 0.00000 1.00000
  S2 S 0.76980 0.26613 0.26529 1.00000
  S3 S 0.50451 0.00084 0.73471 1.00000
  S4 S 0.49779 0.49779 0.27100 1.00000
  S5 S 0.23020 0.49549 0.49633 1.00000
  S6 S 0.49549 0.23020 0.49633 1.00000
  S7 S 0.77322 0.50221 0.00000 1.00000
  S8 S 0.00084 0.50451 0.73471 1.00000
  S9 S 0.26613 0.76980 0.26529 1.00000
  S10 S 0.22678 0.22678 0.72900 1.00000
  S11 S 0.99916 0.73387 0.50367 1.00000
  S12 S 0.73387 0.99916 0.50367 1.00000
  S13 S 0.24457 0.00790 0.00000 1.00000
  S14 S 0.75543 0.75543 0.76333 1.00000
  S15 S 0.00790 0.24457 0.00000 1.00000
  S16 S 0.99210 0.99210 0.23667 1.00000
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