Navigation

HEAS Data Platform · Materials Science Database

Al5(V6Ga)2

Alexandria ALEX

Alex-ID: agm003370650 · Space group: C2/m (#12)

Basic Information

Formula
Al5(V6Ga)2
Alex-ID
agm003370650
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.22
ų
Cell a
8.5083
Å
Cell b
6.6238
Å
Cell c
6.5220
Å
α angle
81.32
°
β angle
90.00
°
γ angle
129.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(V6Ga)2
Al
5.00 · 26.3%
V
12.00 · 63.2%
Ga
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.0423
eV/atom
Corrected total energy
-135.0134
eV
Raw total energy
-135.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0152
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_61_spg12

Decomposition

V3Ga V13Ga3 AlV

Computed at

2022-02-06 14:17:48.631609

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: agm003370650).

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 agm003370650
data_agm003370650
_cell_length_a     8.50828
_cell_length_b     6.62379
_cell_length_c     6.52199
_cell_angle_alpha  81.31864
_cell_angle_beta   90.00000
_cell_angle_gamma  129.95996
_cell_volume       276.21584
_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 0.25292 0.50584 0.50620 1.00000
  Al2 Al 0.32906 0.65812 0.09730 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.67094 0.34188 0.90270 1.00000
  Al5 Al 0.74708 0.49416 0.49380 1.00000
  V1 V 0.86719 0.73439 0.10351 1.00000
  V2 V 0.06907 0.61057 0.78515 1.00000
  V3 V 0.54150 0.61057 0.78515 1.00000
  V4 V 0.15477 0.79780 0.39545 1.00000
  V5 V 0.64303 0.79780 0.39545 1.00000
  V6 V 0.45705 0.91410 0.69570 1.00000
  V7 V 0.54295 0.08590 0.30430 1.00000
  V8 V 0.84523 0.20220 0.60455 1.00000
  V9 V 0.35697 0.20220 0.60455 1.00000
  V10 V 0.93093 0.38943 0.21485 1.00000
  V11 V 0.45850 0.38943 0.21485 1.00000
  V12 V 0.13281 0.26561 0.89649 1.00000
  Ga1 Ga 0.73616 0.00000 0.00000 1.00000
  Ga2 Ga 0.26384 1.00000 1.00000 1.00000
Get direct link