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V6Ga5Si

Alexandria ALEX

Alex-ID: agm003675554 · Space group: Immm (#71)

Basic Information

Formula
V6Ga5Si
Alex-ID
agm003675554
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.95
ų
Cell a
3.7740
Å
Cell b
8.7191
Å
Cell c
7.0920
Å
α angle
52.07
°
β angle
74.58
°
γ angle
64.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ga5Si
V
6.00 · 50.0%
Ga
5.00 · 41.7%
Si
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-77.5531
eV
Raw total energy
-77.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_46_spg71

Decomposition

V6Ga5 V3Si V2Ga5

Computed at

2022-04-10 03:51:02.742305

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: agm003675554).

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 agm003675554
data_agm003675554
_cell_length_a     3.77396
_cell_length_b     8.71913
_cell_length_c     7.09199
_cell_angle_alpha  52.06867
_cell_angle_beta   74.57749
_cell_angle_gamma  64.36644
_cell_volume       165.95162
_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 0.75399 0.08288 0.32621 1.00000
  V2 V 0.24601 0.59090 0.32621 1.00000
  V3 V 0.25573 0.24412 1.00000 1.00000
  V4 V 0.74427 0.75588 0.00000 1.00000
  V5 V 0.75399 0.40910 0.67379 1.00000
  V6 V 0.24601 0.91712 0.67379 1.00000
  Ga1 Ga 0.50000 0.16883 0.66235 1.00000
  Ga2 Ga 1.00000 0.33506 0.32989 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.66494 0.67011 1.00000
  Ga5 Ga 0.50000 0.83117 0.33765 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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