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V2As2S

Alexandria ALEX

Alex-ID: agm003397166 · Space group: Pnma (#62)

Basic Information

Formula
V2As2S
Alex-ID
agm003397166
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
354.10
ų
Cell a
4.9788
Å
Cell b
6.6886
Å
Cell c
10.6331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2As2S
V
8.00 · 40.0%
As
8.00 · 40.0%
S
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
-0.4637
eV/atom
Corrected total energy
-135.9295
eV
Raw total energy
-133.2756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.1928
Total magnetisation
3.4532
μB

Additional Information

Prototype ID

AB2C2_1468_spg62

Decomposition

VAs VAs2 V3S4

Computed at

2022-02-12 01:47:03.090903

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: agm003397166).

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 agm003397166
data_agm003397166
_cell_length_a     4.97882
_cell_length_b     6.68864
_cell_length_c     10.63314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.09935
_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 0.75000 0.39864 0.76186 1.00000
  V2 V 0.25000 0.10136 0.26186 1.00000
  V3 V 0.25000 0.60136 0.23814 1.00000
  V4 V 0.75000 0.89864 0.73814 1.00000
  V5 V 0.75000 0.84705 0.08879 1.00000
  V6 V 0.25000 0.65295 0.58879 1.00000
  V7 V 0.25000 0.15295 0.91121 1.00000
  V8 V 0.75000 0.34705 0.41121 1.00000
  As1 As 0.75000 0.65065 0.56444 1.00000
  As2 As 0.25000 0.84935 0.06444 1.00000
  As3 As 0.25000 0.34935 0.43556 1.00000
  As4 As 0.75000 0.15065 0.93556 1.00000
  As5 As 0.75000 0.09405 0.25397 1.00000
  As6 As 0.25000 0.40595 0.75397 1.00000
  As7 As 0.25000 0.90595 0.74603 1.00000
  As8 As 0.75000 0.59405 0.24603 1.00000
  S1 S 0.75000 0.16594 0.59995 1.00000
  S2 S 0.25000 0.33406 0.09995 1.00000
  S3 S 0.25000 0.83406 0.40005 1.00000
  S4 S 0.75000 0.66594 0.90005 1.00000
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