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VHO3

Alexandria ALEX

Alex-ID: agm005288283 · Space group: P1 (#1)

Basic Information

Formula
VHO3
Alex-ID
agm005288283
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.29
ų
Cell a
3.6680
Å
Cell b
6.1151
Å
Cell c
12.1948
Å
α angle
98.58
°
β angle
86.55
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHO3
V
4.00 · 20.0%
H
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-1.9592
eV/atom
Corrected total energy
-148.1158
eV
Raw total energy
-132.9603
eV

Electronic Structure

Indirect band gap
0.0727
eV
Direct band gap
0.1345
eV
DOS at Fermi level
4.7564
Total magnetisation
0.0255
μB

Additional Information

Prototype ID

ABC3_9671_spg1

Decomposition

V2O5 H2O

Computed at

2023-05-08 07:47:45.836640

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: agm005288283).

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 agm005288283
data_agm005288283
_cell_length_a     3.66799
_cell_length_b     6.11512
_cell_length_c     12.19479
_cell_angle_alpha  98.58005
_cell_angle_beta   86.54856
_cell_angle_gamma  107.23159
_cell_volume       258.29327
_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 0.93933 0.79611 0.86266 1.00000
  V2 V 0.05542 0.13842 0.13952 1.00000
  V3 V 0.23179 0.37818 0.85881 1.00000
  V4 V 0.76194 0.55770 0.14318 1.00000
  H1 H 0.89552 0.37483 0.47143 1.00000
  H2 H 0.54164 0.17354 0.49448 1.00000
  H3 H 0.54206 0.74723 0.48312 1.00000
  H4 H 0.26378 0.80836 0.57485 1.00000
  O1 O 0.39972 0.72756 0.88903 1.00000
  O2 O 0.59585 0.20938 0.11286 1.00000
  O3 O 0.08303 0.10373 0.91639 1.00000
  O4 O 0.91088 0.82998 0.08428 1.00000
  O5 O 0.76495 0.45831 0.89322 1.00000
  O6 O 0.22895 0.47682 0.10928 1.00000
  O7 O 0.96496 0.79016 0.73042 1.00000
  O8 O 0.03171 0.14315 0.27084 1.00000
  O9 O 0.22157 0.30780 0.72758 1.00000
  O10 O 0.77006 0.62863 0.27440 1.00000
  O11 O 0.62360 0.34076 0.48935 1.00000
  O12 O 0.37667 0.84673 0.50315 1.00000
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