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V(AsO3)2

Alexandria ALEX

Alex-ID: agm005687074 · Space group: C2/c (#15)

Basic Information

Formula
V(AsO3)2
Alex-ID
agm005687074
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.97
ų
Cell a
5.5099
Å
Cell b
6.9515
Å
Cell c
6.9515
Å
α angle
83.13
°
β angle
76.41
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(AsO3)2
V
2.00 · 11.1%
As
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-1.7837
eV/atom
Corrected total energy
-128.4401
eV
Raw total energy
-116.6486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
4.5878
Total magnetisation
5.9092
μB

Additional Information

Prototype ID

AB2C6_1174_spg15

Decomposition

VAs2O7 VAsO4 As2O3

Computed at

2023-07-09 03:20:11.834844

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: agm005687074).

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 agm005687074
data_agm005687074
_cell_length_a     5.50994
_cell_length_b     6.95147
_cell_length_c     6.95147
_cell_angle_alpha  83.12674
_cell_angle_beta   76.41045
_cell_angle_gamma  76.41044
_cell_volume       250.97078
_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 0.25000 0.10075 0.89925 1.00000
  V2 V 0.75000 0.89925 0.10075 1.00000
  As1 As 0.25239 0.61949 0.80788 1.00000
  As2 As 0.24761 0.19212 0.38051 1.00000
  As3 As 0.74761 0.38051 0.19212 1.00000
  As4 As 0.75239 0.80788 0.61949 1.00000
  O1 O 0.54437 0.63969 0.63590 1.00000
  O2 O 0.95563 0.36410 0.36031 1.00000
  O3 O 0.45563 0.36031 0.36410 1.00000
  O4 O 0.04437 0.63590 0.63969 1.00000
  O5 O 0.79220 0.92093 0.39093 1.00000
  O6 O 0.70780 0.60907 0.07907 1.00000
  O7 O 0.20780 0.07907 0.60907 1.00000
  O8 O 0.29220 0.39093 0.92093 1.00000
  O9 O 0.15002 0.81169 0.95924 1.00000
  O10 O 0.34998 0.04076 0.18831 1.00000
  O11 O 0.84998 0.18831 0.04076 1.00000
  O12 O 0.65002 0.95924 0.81169 1.00000
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