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VNi3

Alexandria ALEX

Alex-ID: agm002192183 · Space group: P6_3/mmc (#194)

Basic Information

Formula
VNi3
Alex-ID
agm002192183
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
89.88
ų
Cell a
4.1570
Å
Cell b
4.9966
Å
Cell c
4.9967
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi3
Ni
6.00 · 75.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-54.6466
eV
Raw total energy
-54.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

VNi3

Computed at

2018-06-01 11:50:05

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: agm002192183).

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 agm002192183
data_agm002192183
_cell_length_a     4.15700
_cell_length_b     4.99665
_cell_length_c     4.99667
_cell_angle_alpha  120.00204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       89.87963
_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
  Ni1 Ni 0.75000 0.83342 0.16657 1.00000
  Ni2 Ni 0.75000 0.33311 0.16656 1.00000
  Ni3 Ni 0.75000 0.83343 0.66688 1.00000
  Ni4 Ni 0.25000 0.16658 0.83343 1.00000
  Ni5 Ni 0.25000 0.66689 0.83344 1.00000
  Ni6 Ni 0.25000 0.16657 0.33312 1.00000
  V1 V 0.25000 0.66668 0.33333 1.00000
  V2 V 0.75000 0.33332 0.66667 1.00000
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