Navigation

HEAS Data Platform · Materials Science Database

V2Ga3Br7

Alexandria ALEX

Alex-ID: agm101853395 · Space group: P-1 (#2)

Basic Information

Formula
V2Ga3Br7
Alex-ID
agm101853395
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.48
ų
Cell a
6.9781
Å
Cell b
6.9703
Å
Cell c
10.3901
Å
α angle
74.31
°
β angle
73.53
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ga3Br7
V
2.00 · 16.7%
Ga
3.00 · 25.0%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.6048
eV/atom
Corrected total energy
-46.2933
eV
Raw total energy
-46.2933
eV

Electronic Structure

Indirect band gap
0.5503
eV
Direct band gap
0.5625
eV
DOS at Fermi level
-0.2372
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

GaBr2 V3GaBr8 V2Ga5

Computed at

2025-05-17 16:08:15

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: agm101853395).

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 agm101853395
data_agm101853395
_cell_length_a     6.97808
_cell_length_b     6.97031
_cell_length_c     10.39010
_cell_angle_alpha  74.30793
_cell_angle_beta   73.52675
_cell_angle_gamma  59.71146
_cell_volume       413.48457
_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 0.66511 0.66314 0.00045 1.00000
  V2 V 0.33489 0.33686 0.99955 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.83837 0.59511 0.37806 1.00000
  Ga3 Ga 0.16163 0.40489 0.62194 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.95609 0.33723 0.15775 1.00000
  Br3 Br 0.57880 0.95486 0.15600 1.00000
  Br4 Br 0.32892 0.58437 0.15311 1.00000
  Br5 Br 0.04391 0.66277 0.84225 1.00000
  Br6 Br 0.67108 0.41563 0.84689 1.00000
  Br7 Br 0.42120 0.04514 0.84400 1.00000
Get direct link