Navigation

HEAS Data Platform · Materials Science Database

V(NiH2)2

Alexandria ALEX

Alex-ID: agm096131980 · Space group: Pm (#6)

Basic Information

Formula
V(NiH2)2
Alex-ID
agm096131980
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
51.08
ų
Cell a
4.4459
Å
Cell b
2.5518
Å
Cell c
4.5377
Å
α angle
90.00
°
β angle
82.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiH2)2
V
1.00 · 14.3%
Ni
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.0791
eV/atom
Corrected total energy
-34.1988
eV
Raw total energy
-34.1988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
2.9321
Total magnetisation
0.2804
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

NiH VH2

Computed at

2025-04-10 19:48:40

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: agm096131980).

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 agm096131980
data_agm096131980
_cell_length_a     4.44586
_cell_length_b     2.55177
_cell_length_c     4.53771
_cell_angle_alpha  90.00000
_cell_angle_beta   82.86279
_cell_angle_gamma  90.00000
_cell_volume       51.08063
_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 0.00084 0.50000 0.45309 1.00000
  Ni1 Ni 0.05659 0.00000 0.94743 1.00000
  Ni2 Ni 0.51354 0.00000 0.25130 1.00000
  H1 H 0.25771 0.00000 0.60666 1.00000
  H2 H 0.59943 0.50000 0.43861 1.00000
  H3 H 0.27518 0.50000 0.07738 1.00000
  H4 H 0.79670 0.00000 0.72554 1.00000
Get direct link