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V6Ga2W

Alexandria ALEX

Alex-ID: agm005754626 · Space group: P-31m (#162)

Basic Information

Formula
V6Ga2W
Alex-ID
agm005754626
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
127.13
ų
Cell a
2.6124
Å
Cell b
7.9453
Å
Cell c
7.9408
Å
α angle
56.34
°
β angle
70.68
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ga2W
V
6.00 · 66.7%
Ga
2.00 · 22.2%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.0811
eV/atom
Corrected total energy
-74.4537
eV
Raw total energy
-74.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.0981
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

V3Ga V2W5 V2Ga

Computed at

2023-07-12 23:05:54.316271

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: agm005754626).

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 agm005754626
data_agm005754626
_cell_length_a     2.61238
_cell_length_b     7.94532
_cell_length_c     7.94084
_cell_angle_alpha  56.33643
_cell_angle_beta   70.68248
_cell_angle_gamma  70.61983
_cell_volume       127.12509
_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
  V1 V 0.49318 0.50016 0.16909 1.00000
  V2 V 0.50682 0.49984 0.83091 1.00000
  V3 V 0.82840 0.83092 0.49980 1.00000
  V4 V 0.16139 0.16956 0.83108 1.00000
  V5 V 0.83861 0.83044 0.16892 1.00000
  V6 V 0.17160 0.16908 0.50020 1.00000
  Ga1 Ga 0.16798 0.16635 0.16728 1.00000
  Ga2 Ga 0.83202 0.83365 0.83272 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
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