Navigation

HEAS Data Platform · Materials Science Database

BaV3Ga5

Alexandria ALEX

Alex-ID: agm072389062 · Space group: P6/mmm (#191)

Basic Information

Formula
BaV3Ga5
Alex-ID
agm072389062
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
169.87
ų
Cell a
5.3623
Å
Cell b
5.3623
Å
Cell c
6.8216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaV3Ga5
Ba
1.00 · 11.1%
V
3.00 · 33.3%
Ga
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-46.5054
eV
Raw total energy
-46.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.3944
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

BaGa4 V2Ga BaGa2

Computed at

2024-09-24 23:01:38.266913

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: agm072389062).

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 agm072389062
data_agm072389062
_cell_length_a     5.36227
_cell_length_b     5.36227
_cell_length_c     6.82159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.86901
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.66667 0.33333 0.80954 1.00000
  Ga3 Ga 0.33333 0.66667 0.19046 1.00000
  Ga4 Ga 0.33333 0.66667 0.80954 1.00000
  Ga5 Ga 0.66667 0.33333 0.19046 1.00000
Get direct link