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V(PS4)2

Alexandria ALEX

Alex-ID: agm003523643 · Space group: C2/m (#12)

Basic Information

Formula
V(PS4)2
Alex-ID
agm003523643
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.23
ų
Cell a
5.6336
Å
Cell b
7.1708
Å
Cell c
7.1708
Å
α angle
101.06
°
β angle
93.15
°
γ angle
93.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PS4)2
V
1.00 · 9.1%
P
2.00 · 18.2%
S
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.7517
eV/atom
Corrected total energy
-61.2266
eV
Raw total energy
-55.9189
eV

Electronic Structure

Indirect band gap
0.2460
eV
Direct band gap
0.3482
eV
DOS at Fermi level
0.7912
Total magnetisation
0.9847
μB

Additional Information

Prototype ID

AB2C8_376_spg12

Decomposition

P4S9 V5S8 VS4

Computed at

2022-03-17 06:10:49.475782

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: agm003523643).

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 agm003523643
data_agm003523643
_cell_length_a     5.63357
_cell_length_b     7.17081
_cell_length_c     7.17081
_cell_angle_alpha  101.06361
_cell_angle_beta   93.15018
_cell_angle_gamma  93.15018
_cell_volume       283.23265
_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
  P1 P 0.43985 0.21589 0.21589 1.00000
  P2 P 0.56015 0.78411 0.78411 1.00000
  S1 S 0.73389 0.03197 0.74392 1.00000
  S2 S 0.26611 0.25608 0.96803 1.00000
  S3 S 0.79855 0.23525 0.23525 1.00000
  S4 S 0.20145 0.76475 0.76475 1.00000
  S5 S 0.73389 0.74392 0.03197 1.00000
  S6 S 0.26611 0.96803 0.25608 1.00000
  S7 S 0.33450 0.43722 0.43722 1.00000
  S8 S 0.66550 0.56278 0.56278 1.00000
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