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HEAS Data Platform · Materials Science Database

VGaNi6

Alexandria ALEX

Alex-ID: agm033396883 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VGaNi6
Alex-ID
agm033396883
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.95
ų
Cell a
4.3498
Å
Cell b
4.3498
Å
Cell c
7.2037
Å
α angle
65.59
°
β angle
114.41
°
γ angle
131.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaNi6
V
1.00 · 12.5%
Ga
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-48.8892
eV
Raw total energy
-48.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
8.3007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_263_spg12

Decomposition

VGaNi6

Computed at

2025-07-01 12:57:17

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: agm033396883).

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 agm033396883
data_agm033396883
_cell_length_a     4.34984
_cell_length_b     4.34984
_cell_length_c     7.20373
_cell_angle_alpha  65.59325
_cell_angle_beta   114.40675
_cell_angle_gamma  131.53706
_cell_volume       90.95020
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.49997 0.50003 0.74119 1.00000
  Ni2 Ni 0.50003 0.49997 0.25881 1.00000
  Ni3 Ni 0.75036 0.24964 0.62487 1.00000
  Ni4 Ni 0.74965 0.25035 0.12559 1.00000
  Ni5 Ni 0.25035 0.74965 0.87441 1.00000
  Ni6 Ni 0.24964 0.75036 0.37513 1.00000
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