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Al2V4Ga3

Alexandria ALEX

Alex-ID: agm005654746 · Space group: C2/m (#12)

Basic Information

Formula
Al2V4Ga3
Alex-ID
agm005654746
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.89
ų
Cell a
3.4527
Å
Cell b
4.9275
Å
Cell c
8.4815
Å
α angle
73.81
°
β angle
78.26
°
γ angle
69.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V4Ga3
Al
2.00 · 22.2%
V
4.00 · 44.4%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.1730
eV/atom
Corrected total energy
-54.6106
eV
Raw total energy
-54.6106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

V6Ga5 V2Ga5 AlV

Computed at

2023-06-26 17:01:41.697897

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: agm005654746).

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 agm005654746
data_agm005654746
_cell_length_a     3.45266
_cell_length_b     4.92746
_cell_length_c     8.48155
_cell_angle_alpha  73.81424
_cell_angle_beta   78.25597
_cell_angle_gamma  69.49133
_cell_volume       128.89068
_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
  Al1 Al 0.33522 0.10820 0.22136 1.00000
  Al2 Al 0.66478 0.89180 0.77864 1.00000
  V1 V 0.66445 0.55360 0.11749 1.00000
  V2 V 0.99612 0.33563 0.67214 1.00000
  V3 V 0.00388 0.66437 0.32786 1.00000
  V4 V 0.33555 0.44640 0.88251 1.00000
  Ga1 Ga 0.33854 0.76507 0.55785 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.66146 0.23493 0.44215 1.00000
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