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V2Ga2H7

Alexandria ALEX

Alex-ID: agm006352292 · Space group: C2/m (#12)

Basic Information

Formula
V2Ga2H7
Alex-ID
agm006352292
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.30
ų
Cell a
4.8925
Å
Cell b
4.8925
Å
Cell c
5.7356
Å
α angle
58.52
°
β angle
58.52
°
γ angle
64.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ga2H7
V
2.00 · 18.2%
Ga
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
0.0721
eV/atom
Corrected total energy
-46.1811
eV
Raw total energy
-46.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_329_spg12

Decomposition

GaH6 V8Ga41 VH2

Computed at

2024-02-24 21:30:14

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: agm006352292).

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 agm006352292
data_agm006352292
_cell_length_a     4.89249
_cell_length_b     4.89249
_cell_length_c     5.73562
_cell_angle_alpha  58.52167
_cell_angle_beta   58.52167
_cell_angle_gamma  64.13222
_cell_volume       97.29604
_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 0.22656 0.22656 0.99065 1.00000
  V2 V 0.77344 0.77344 0.00935 1.00000
  Ga1 Ga 0.74970 0.25030 0.50000 1.00000
  Ga2 Ga 0.25030 0.74970 0.50000 1.00000
  H1 H 0.50136 0.89851 0.84167 1.00000
  H2 H 0.10149 0.49864 0.15833 1.00000
  H3 H 0.49864 0.10149 0.15833 1.00000
  H4 H 0.89851 0.50136 0.84167 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.52386 0.52386 0.16433 1.00000
  H7 H 0.47614 0.47614 0.83567 1.00000
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