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V12Ga5H2

Alexandria ALEX

Alex-ID: agm003370110 · Space group: Immm (#71)

Basic Information

Formula
V12Ga5H2
Alex-ID
agm003370110
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.93
ų
Cell a
6.4681
Å
Cell b
7.3740
Å
Cell c
6.7891
Å
α angle
117.41
°
β angle
90.00
°
γ angle
116.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12Ga5H2
V
12.00 · 63.2%
Ga
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2600
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-130.4103
eV
Raw total energy
-130.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3028
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B5C12_84_spg12

Decomposition

V6Ga2H V2Ga V7Ga3H2

Computed at

2022-02-06 22:06:19.757317

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: agm003370110).

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 agm003370110
data_agm003370110
_cell_length_a     6.46810
_cell_length_b     7.37397
_cell_length_c     6.78913
_cell_angle_alpha  117.40839
_cell_angle_beta   90.00000
_cell_angle_gamma  116.01307
_cell_volume       249.93283
_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 0.00001 0.00002 0.16584 1.00000
  V2 V 0.10556 0.71604 0.85802 1.00000
  V3 V 0.61048 0.71604 0.85802 1.00000
  V4 V 0.16846 0.74178 0.37082 1.00000
  V5 V 0.57332 0.74178 0.37082 1.00000
  V6 V 0.50000 0.99999 0.75610 1.00000
  V7 V 0.50000 0.00001 0.24390 1.00000
  V8 V 0.83154 0.25822 0.62918 1.00000
  V9 V 0.42668 0.25822 0.62918 1.00000
  V10 V 0.89444 0.28396 0.14198 1.00000
  V11 V 0.38952 0.28396 0.14198 1.00000
  V12 V 0.99999 0.99998 0.83416 1.00000
  Ga1 Ga 0.23771 0.47542 0.50745 1.00000
  Ga2 Ga 0.23770 0.47539 0.96799 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.76230 0.52461 0.03201 1.00000
  Ga5 Ga 0.76229 0.52458 0.49255 1.00000
  H1 H 0.64159 1.00000 1.00000 1.00000
  H2 H 0.35841 0.00000 0.00000 1.00000
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