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AlV5Ga2

Alexandria ALEX

Alex-ID: agm005963908 · Space group: I4/mmm (#139)

Basic Information

Formula
AlV5Ga2
Alex-ID
agm005963908
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.84
ų
Cell a
4.4314
Å
Cell b
4.4314
Å
Cell c
6.5003
Å
α angle
109.93
°
β angle
109.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV5Ga2
Al
1.00 · 12.5%
V
5.00 · 62.5%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-56.1334
eV
Raw total energy
-56.1334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.9538
Total magnetisation
1.5973
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

V2Ga AlV

Computed at

2023-09-06 10:18:40

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: agm005963908).

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 agm005963908
data_agm005963908
_cell_length_a     4.43139
_cell_length_b     4.43139
_cell_length_c     6.50025
_cell_angle_alpha  109.92947
_cell_angle_beta   109.92948
_cell_angle_gamma  90.00000
_cell_volume       111.83702
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.87211 0.37211 0.74423 1.00000
  V3 V 0.37211 0.87211 0.74423 1.00000
  V4 V 0.12789 0.62789 0.25577 1.00000
  V5 V 0.62789 0.12789 0.25577 1.00000
  Ga1 Ga 0.74530 0.74530 0.49061 1.00000
  Ga2 Ga 0.25470 0.25470 0.50939 1.00000
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