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V3(HO2)4

Alexandria ALEX

Alex-ID: agm005281086 · Space group: C2/m (#12)

Basic Information

Formula
V3(HO2)4
Alex-ID
agm005281086
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.12
ų
Cell a
8.2097
Å
Cell b
8.2097
Å
Cell c
7.0426
Å
α angle
73.83
°
β angle
73.83
°
γ angle
26.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(HO2)4
V
3.00 · 20.0%
H
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-1.8062
eV/atom
Corrected total energy
-107.0740
eV
Raw total energy
-96.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
3.6116
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A3B4C8_73_spg12

Decomposition

H2O VO2

Computed at

2023-05-07 01:26:39.702946

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: agm005281086).

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 agm005281086
data_agm005281086
_cell_length_a     8.20971
_cell_length_b     8.20971
_cell_length_c     7.04263
_cell_angle_alpha  73.82750
_cell_angle_beta   73.82750
_cell_angle_gamma  26.66770
_cell_volume       204.12424
_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 0.50000 1.00000
  V2 V 0.80733 0.80733 0.34607 1.00000
  V3 V 0.19267 0.19267 0.65393 1.00000
  H1 H 0.87637 0.87637 0.86524 1.00000
  H2 H 0.12363 0.12363 0.13476 1.00000
  H3 H 0.73834 0.73834 0.07181 1.00000
  H4 H 0.26166 0.26166 0.92819 1.00000
  O1 O 0.91191 0.91191 0.72493 1.00000
  O2 O 0.08809 0.08809 0.27507 1.00000
  O3 O 0.91339 0.91339 0.34100 1.00000
  O4 O 0.08661 0.08661 0.65900 1.00000
  O5 O 0.79703 0.79703 0.08927 1.00000
  O6 O 0.20297 0.20297 0.91073 1.00000
  O7 O 0.72376 0.72376 0.60429 1.00000
  O8 O 0.27624 0.27624 0.39571 1.00000
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