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HEAS Data Platform · Materials Science Database

V2GaNi6

Alexandria ALEX

Alex-ID: agm003489564 · Space group: Immm (#71)

Basic Information

Formula
V2GaNi6
Alex-ID
agm003489564
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.63
ų
Cell a
2.5296
Å
Cell b
7.4066
Å
Cell c
6.9083
Å
α angle
122.42
°
β angle
100.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2GaNi6
V
2.00 · 22.2%
Ga
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-57.2140
eV
Raw total energy
-57.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_673_spg71

Decomposition

VGaNi6 Ga9Ni13 VNi2

Computed at

2022-03-12 04:35:10.023301

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: agm003489564).

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 agm003489564
data_agm003489564
_cell_length_a     2.52956
_cell_length_b     7.40661
_cell_length_c     6.90828
_cell_angle_alpha  122.41636
_cell_angle_beta   100.60587
_cell_angle_gamma  90.00000
_cell_volume       106.63278
_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 0.16375 0.66088 0.32177 1.00000
  V2 V 0.83625 0.33912 0.67823 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.17304 0.34581 0.34916 1.00000
  Ni2 Ni 0.82696 0.99665 0.65084 1.00000
  Ni3 Ni 0.82696 0.65419 0.65084 1.00000
  Ni4 Ni 0.50000 0.32292 1.00000 1.00000
  Ni5 Ni 0.17304 0.00335 0.34916 1.00000
  Ni6 Ni 0.50000 0.67708 0.00000 1.00000
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