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HEAS Data Platform · Materials Science Database

VGa4Ni7

Alexandria ALEX

Alex-ID: agm003666895 · Space group: C2/m (#12)

Basic Information

Formula
VGa4Ni7
Alex-ID
agm003666895
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.31
ų
Cell a
4.3377
Å
Cell b
7.9245
Å
Cell c
5.2355
Å
α angle
80.73
°
β angle
65.53
°
γ angle
74.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa4Ni7
V
1.00 · 8.3%
Ga
4.00 · 33.3%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
-0.0581
eV/atom
Corrected total energy
-62.4208
eV
Raw total energy
-62.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2943
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

V2GaNi Ga9Ni13 VNi2

Computed at

2022-04-20 18:20:52.256205

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: agm003666895).

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 agm003666895
data_agm003666895
_cell_length_a     4.33768
_cell_length_b     7.92445
_cell_length_c     5.23551
_cell_angle_alpha  80.73210
_cell_angle_beta   65.52754
_cell_angle_gamma  74.11607
_cell_volume       157.30832
_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 0.00000 1.00000
  Ga1 Ga 0.59199 0.22767 0.58835 1.00000
  Ga2 Ga 0.40801 0.77233 0.41165 1.00000
  Ga3 Ga 0.74659 0.67331 0.83351 1.00000
  Ga4 Ga 0.25341 0.32669 0.16649 1.00000
  Ni1 Ni 0.78532 0.91926 0.51010 1.00000
  Ni2 Ni 0.21468 0.08074 0.48990 1.00000
  Ni3 Ni 0.06435 0.67381 0.19749 1.00000
  Ni4 Ni 0.93565 0.32619 0.80251 1.00000
  Ni5 Ni 0.35919 0.52447 0.75715 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.64081 0.47553 0.24285 1.00000
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