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InNiH6

Alexandria ALEX

Alex-ID: agm079409106 · Space group: Cm (#8)

Basic Information

Formula
InNiH6
Alex-ID
agm079409106
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.93
ų
Cell a
5.2019
Å
Cell b
4.6560
Å
Cell c
4.5836
Å
α angle
61.76
°
β angle
56.42
°
γ angle
55.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiH6
In
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
0.0722
eV/atom
Corrected total energy
-27.4145
eV
Raw total energy
-27.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

NiH4 InNi InH10

Computed at

2025-05-27 04:14:53

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: agm079409106).

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 agm079409106
data_agm079409106
_cell_length_a     5.20185
_cell_length_b     4.65603
_cell_length_c     4.58363
_cell_angle_alpha  61.75505
_cell_angle_beta   56.42440
_cell_angle_gamma  55.22565
_cell_volume       73.92649
_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 0.98824 0.82421 0.67533 1.00000
  Ni1 Ni 0.24393 0.32578 0.17434 1.00000
  H1 H 0.33735 0.63425 0.86408 1.00000
  H2 H 0.54714 0.24720 0.25468 1.00000
  H3 H 0.95825 0.58051 0.45430 1.00000
  H4 H 0.95895 0.25550 0.24240 1.00000
  H5 H 0.49479 0.04512 0.92008 1.00000
  H6 H 0.47135 0.08743 0.41479 1.00000
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