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VNi5

Alexandria ALEX

Alex-ID: agm010179347 · Space group: P6/mmm (#191)

Basic Information

Formula
VNi5
Alex-ID
agm010179347
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
67.47
ų
Cell a
3.9951
Å
Cell b
3.9951
Å
Cell c
4.8810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi5
V
1.00 · 16.7%
Ni
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.0494
eV/atom
Corrected total energy
-38.3345
eV
Raw total energy
-38.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9863
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_1236_spg12

Decomposition

VNi8 VNi3

Computed at

2025-04-03 20:25:57

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: agm010179347).

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 agm010179347
data_agm010179347
_cell_length_a     3.99513
_cell_length_b     3.99513
_cell_length_c     4.88102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       67.46890
_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
  Ni1 Ni 0.33333 0.66667 0.75473 1.00000
  Ni2 Ni 0.66667 0.33333 0.75473 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.33333 0.66667 0.24527 1.00000
  Ni5 Ni 0.66667 0.33333 0.24527 1.00000
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