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V6Ga2H

Alexandria ALEX

Alex-ID: agm005652812 · Space group: I4/mmm (#139)

Basic Information

Formula
V6Ga2H
Alex-ID
agm005652812
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.26
ų
Cell a
5.1840
Å
Cell b
5.1848
Å
Cell c
8.2691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ga2H
V
12.00 · 66.7%
Ga
4.00 · 22.2%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-131.7228
eV
Raw total energy
-131.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

V6Ga2H

Computed at

2023-07-07 10:44:34.166536

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: agm005652812).

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 agm005652812
data_agm005652812
_cell_length_a     5.18402
_cell_length_b     5.18485
_cell_length_c     8.26914
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99981
_cell_angle_gamma  90.00000
_cell_volume       222.26082
_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 0.00003 0.00006 0.24936 1.00000
  V2 V 0.74338 0.74325 0.50001 1.00000
  V3 V 0.75657 0.75638 1.00000 1.00000
  V4 V 0.74343 0.25638 0.50000 1.00000
  V5 V 0.75662 0.24325 0.99999 1.00000
  V6 V 0.49997 0.50006 0.25064 1.00000
  V7 V 0.99997 0.99994 0.75064 1.00000
  V8 V 0.25662 0.25675 0.49999 1.00000
  V9 V 0.24343 0.24362 0.00000 1.00000
  V10 V 0.25657 0.74362 0.50000 1.00000
  V11 V 0.24338 0.75675 0.00001 1.00000
  V12 V 0.50003 0.49994 0.74936 1.00000
  Ga1 Ga 0.00002 0.49993 0.75001 1.00000
  Ga2 Ga 0.49998 0.99993 0.74999 1.00000
  Ga3 Ga 0.50002 0.00007 0.25001 1.00000
  Ga4 Ga 0.99998 0.50007 0.24999 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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