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V3HO4

Alexandria ALEX

Alex-ID: agm079253564 · Space group: Imm2 (#44)

Basic Information

Formula
V3HO4
Alex-ID
agm079253564
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
82.93
ų
Cell a
5.4094
Å
Cell b
5.4094
Å
Cell c
5.4094
Å
α angle
133.78
°
β angle
132.36
°
γ angle
68.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3HO4
V
3.00 · 37.5%
H
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-1.9626
eV/atom
Corrected total energy
-66.1290
eV
Raw total energy
-58.2738
eV

Electronic Structure

Indirect band gap
0.4126
eV
Direct band gap
0.4387
eV
DOS at Fermi level
0.0212
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

VHO2 V2O3 VH2

Computed at

2025-05-28 23:00:46

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: agm079253564).

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 agm079253564
data_agm079253564
_cell_length_a     5.40944
_cell_length_b     5.40944
_cell_length_c     5.40944
_cell_angle_alpha  133.78482
_cell_angle_beta   132.36020
_cell_angle_gamma  68.54680
_cell_volume       82.93064
_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 0.73751 0.73751 1.00000
  V2 V 0.76040 0.97996 0.21956 1.00000
  V3 V 0.23960 0.45916 0.21956 1.00000
  H1 H 0.50000 0.44512 0.94512 1.00000
  O1 O 0.50000 0.67782 0.17782 1.00000
  O2 O 0.22732 0.94737 0.72005 1.00000
  O3 O 0.77268 0.49272 0.72005 1.00000
  O4 O 0.00000 0.22897 0.22897 1.00000
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