Navigation

HEAS Data Platform · Materials Science Database

In(NiH2)6

Alexandria ALEX

Alex-ID: agm007346919 · Space group: R-3 (#148)

Basic Information

Formula
In(NiH2)6
Alex-ID
agm007346919
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
140.81
ų
Cell a
5.5021
Å
Cell b
5.5021
Å
Cell c
5.5021
Å
α angle
106.43
°
β angle
106.43
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(NiH2)6
In
1.00 · 5.3%
Ni
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0659
eV/atom
Corrected total energy
-77.6025
eV
Raw total energy
-77.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_94_spg148

Decomposition

Ni3H4 NiH4 InNi3H

Computed at

2024-03-05 01:01:03.672042

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: agm007346919).

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 agm007346919
data_agm007346919
_cell_length_a     5.50207
_cell_length_b     5.50207
_cell_length_c     5.50207
_cell_angle_alpha  106.43087
_cell_angle_beta   106.43087
_cell_angle_gamma  106.43087
_cell_volume       140.81311
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82296 0.25508 0.39529 1.00000
  Ni2 Ni 0.74492 0.60471 0.17704 1.00000
  Ni3 Ni 0.60471 0.17704 0.74492 1.00000
  Ni4 Ni 0.17704 0.74492 0.60471 1.00000
  Ni5 Ni 0.25508 0.39529 0.82296 1.00000
  Ni6 Ni 0.39529 0.82296 0.25508 1.00000
  H1 H 0.50571 0.16363 0.39418 1.00000
  H2 H 0.16363 0.39418 0.50571 1.00000
  H3 H 0.39418 0.50571 0.16363 1.00000
  H4 H 0.49429 0.83637 0.60582 1.00000
  H5 H 0.83637 0.60582 0.49429 1.00000
  H6 H 0.60582 0.49429 0.83637 1.00000
  H7 H 0.27070 0.08474 0.70830 1.00000
  H8 H 0.29170 0.72930 0.91526 1.00000
  H9 H 0.91526 0.29170 0.72930 1.00000
  H10 H 0.72930 0.91526 0.29170 1.00000
  H11 H 0.70830 0.27070 0.08474 1.00000
  H12 H 0.08474 0.70830 0.27070 1.00000
Get direct link