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VH6O

Alexandria ALEX

Alex-ID: agm011713849 · Space group: P-1 (#2)

Basic Information

Formula
VH6O
Alex-ID
agm011713849
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.75
ų
Cell a
4.8426
Å
Cell b
3.7288
Å
Cell c
5.9467
Å
α angle
78.33
°
β angle
80.74
°
γ angle
86.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH6O
V
1.00 · 12.5%
H
6.00 · 75.0%
O
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
-0.3212
eV/atom
Corrected total energy
-36.0848
eV
Raw total energy
-33.7005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1633
eV
DOS at Fermi level
0.6930
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_156_spg38

Decomposition

H4O VH2

Computed at

2025-06-26 03:38:00

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: agm011713849).

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 agm011713849
data_agm011713849
_cell_length_a     4.84265
_cell_length_b     3.72881
_cell_length_c     5.94672
_cell_angle_alpha  78.32625
_cell_angle_beta   80.73521
_cell_angle_gamma  86.67945
_cell_volume       103.75304
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.05766 0.48819 0.95131 1.00000
  H2 H 0.05508 0.91877 0.50072 1.00000
  H3 H 0.50755 0.07741 0.94740 1.00000
  H4 H 0.94492 0.08123 0.49928 1.00000
  H5 H 0.94234 0.51181 0.04869 1.00000
  H6 H 0.49245 0.92259 0.05260 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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