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In2NiH8

Alexandria ALEX

Alex-ID: agm007309974 · Space group: R-3m (#166)

Basic Information

Formula
In2NiH8
Alex-ID
agm007309974
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.53
ų
Cell a
5.3704
Å
Cell b
5.3704
Å
Cell c
5.3490
Å
α angle
66.95
°
β angle
66.95
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2NiH8
In
2.00 · 18.2%
Ni
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
0.1101
eV/atom
Corrected total energy
-36.0299
eV
Raw total energy
-36.0299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
0.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_166_spg2

Decomposition

In3Ni2 InNi InH10

Computed at

2024-08-14 09:25:55.636416

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: agm007309974).

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 agm007309974
data_agm007309974
_cell_length_a     5.37038
_cell_length_b     5.37038
_cell_length_c     5.34897
_cell_angle_alpha  66.94693
_cell_angle_beta   66.94693
_cell_angle_gamma  68.68390
_cell_volume       126.52572
_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 0.20482 0.20482 0.23508 1.00000
  In2 In 0.74747 0.74747 0.80042 1.00000
  Ni1 Ni 0.97614 0.97614 0.01772 1.00000
  H1 H 0.64506 0.04423 0.09000 1.00000
  H2 H 0.90354 0.90354 0.35325 1.00000
  H3 H 0.04423 0.64506 0.09000 1.00000
  H4 H 0.90802 0.30721 0.94580 1.00000
  H5 H 0.04875 0.04875 0.68230 1.00000
  H6 H 0.30721 0.90802 0.94580 1.00000
  H7 H 0.44767 0.44767 0.48180 1.00000
  H8 H 0.50497 0.50497 0.55131 1.00000
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