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V4GaSi

Alexandria ALEX

Alex-ID: agm003734136 · Space group: C2/c (#15)

Basic Information

Formula
V4GaSi
Alex-ID
agm003734136
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.62
ų
Cell a
6.0792
Å
Cell b
4.3796
Å
Cell c
7.7670
Å
α angle
93.58
°
β angle
103.49
°
γ angle
124.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4GaSi
V
8.00 · 66.7%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
-0.1359
eV/atom
Corrected total energy
-91.4845
eV
Raw total energy
-91.4845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.5914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1416_spg15

Decomposition

V6Ga5 V3Si V2Ga5

Computed at

2022-04-19 02:14:22.850592

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: agm003734136).

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 agm003734136
data_agm003734136
_cell_length_a     6.07924
_cell_length_b     4.37960
_cell_length_c     7.76703
_cell_angle_alpha  93.58047
_cell_angle_beta   103.48718
_cell_angle_gamma  124.11406
_cell_volume       161.62069
_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 0.20275 0.96732 0.42072 1.00000
  V2 V 0.03799 0.79326 0.07932 1.00000
  V3 V 0.28203 0.54660 0.57928 1.00000
  V4 V 0.45867 0.71393 0.92068 1.00000
  V5 V 0.79725 0.03268 0.57928 1.00000
  V6 V 0.71797 0.45340 0.42072 1.00000
  V7 V 0.96201 0.20674 0.92068 1.00000
  V8 V 0.54133 0.28607 0.07932 1.00000
  Ga1 Ga 0.37571 0.62571 0.25142 1.00000
  Ga2 Ga 0.62429 0.37429 0.74858 1.00000
  Si1 Si 0.87444 0.12444 0.24887 1.00000
  Si2 Si 0.12556 0.87556 0.75113 1.00000
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