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Al4V2Ga

Alexandria ALEX

Alex-ID: agm003459502 · Space group: P1 (#1)

Basic Information

Formula
Al4V2Ga
Alex-ID
agm003459502
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.81
ų
Cell a
7.7245
Å
Cell b
6.8079
Å
Cell c
7.2312
Å
α angle
137.98
°
β angle
98.24
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4V2Ga
Al
8.00 · 57.1%
V
4.00 · 28.6%
Ga
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-73.9680
eV
Raw total energy
-73.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0621
eV
DOS at Fermi level
7.7934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_941_spg1

Decomposition

Al3V V2Ga5 AlV

Computed at

2022-02-16 02:28:45.599358

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: agm003459502).

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 agm003459502
data_agm003459502
_cell_length_a     7.72451
_cell_length_b     6.80794
_cell_length_c     7.23116
_cell_angle_alpha  137.98015
_cell_angle_beta   98.24044
_cell_angle_gamma  102.81525
_cell_volume       218.81465
_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 0.89078 0.04930 0.18312 1.00000
  Al2 Al 0.45787 0.37415 0.07272 1.00000
  Al3 Al 0.93799 0.48704 0.80407 1.00000
  Al4 Al 0.68108 0.05400 0.72480 1.00000
  Al5 Al 0.31385 0.12616 0.24816 1.00000
  Al6 Al 0.26476 0.83527 0.37118 1.00000
  Al7 Al 0.50386 0.84946 0.86178 1.00000
  Al8 Al 0.87837 0.78647 0.33928 1.00000
  V1 V 0.59119 0.44336 0.77490 1.00000
  V2 V 0.57951 0.93609 0.27792 1.00000
  V3 V 0.71797 0.54383 0.52263 1.00000
  V4 V 0.24987 0.42571 0.78051 1.00000
  Ga1 Ga 0.12593 0.66407 0.59604 1.00000
  Ga2 Ga 0.05697 0.17509 0.94287 1.00000
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