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HEAS Data Platform · Materials Science Database

V5(NiH6)2

Alexandria ALEX

Alex-ID: agm003370100 · Space group: C2/m (#12)

Basic Information

Formula
V5(NiH6)2
Alex-ID
agm003370100
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.15
ų
Cell a
4.9679
Å
Cell b
5.3714
Å
Cell c
5.5396
Å
α angle
102.42
°
β angle
90.00
°
γ angle
117.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(NiH6)2
V
5.00 · 26.3%
Ni
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-98.5773
eV
Raw total energy
-98.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.3038
Total magnetisation
1.4238
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

NiH VH2

Computed at

2022-02-06 21:34:46.809043

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: agm003370100).

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 agm003370100
data_agm003370100
_cell_length_a     4.96785
_cell_length_b     5.37145
_cell_length_c     5.53962
_cell_angle_alpha  102.42171
_cell_angle_beta   90.00000
_cell_angle_gamma  117.54411
_cell_volume       127.15171
_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 0.30051 0.60102 0.62873 1.00000
  V2 V 0.28516 0.57031 0.17332 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.71484 0.42969 0.82668 1.00000
  V5 V 0.69949 0.39898 0.37127 1.00000
  Ni1 Ni 0.75372 1.00000 1.00000 1.00000
  Ni2 Ni 0.24628 0.00000 0.00000 1.00000
  H1 H 0.94019 0.88038 0.14523 1.00000
  H2 H 0.11447 0.63617 0.90471 1.00000
  H3 H 0.52169 0.63617 0.90471 1.00000
  H4 H 0.09765 0.69717 0.42209 1.00000
  H5 H 0.59952 0.69717 0.42209 1.00000
  H6 H 0.50507 0.01015 0.78630 1.00000
  H7 H 0.49493 0.98985 0.21370 1.00000
  H8 H 0.90235 0.30283 0.57791 1.00000
  H9 H 0.40048 0.30283 0.57791 1.00000
  H10 H 0.88553 0.36383 0.09529 1.00000
  H11 H 0.47831 0.36383 0.09529 1.00000
  H12 H 0.05981 0.11962 0.85477 1.00000
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