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InNiH4

Alexandria ALEX

Alex-ID: agm007358366 · Space group: P-1 (#2)

Basic Information

Formula
InNiH4
Alex-ID
agm007358366
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.44
ų
Cell a
5.8560
Å
Cell b
5.0782
Å
Cell c
4.8127
Å
α angle
82.36
°
β angle
55.70
°
γ angle
77.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiH4
In
2.00 · 16.7%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-42.2781
eV
Raw total energy
-42.2781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
1.4771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_49_spg63

Decomposition

NiH4 InNi InH10

Computed at

2025-05-26 23:20:52

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: agm007358366).

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 agm007358366
data_agm007358366
_cell_length_a     5.85598
_cell_length_b     5.07822
_cell_length_c     4.81267
_cell_angle_alpha  82.35803
_cell_angle_beta   55.70023
_cell_angle_gamma  77.54675
_cell_volume       115.43737
_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 0.66678 0.24003 0.24631 1.00000
  In2 In 0.33322 0.75997 0.75369 1.00000
  Ni1 Ni 0.04555 0.75102 0.40234 1.00000
  Ni2 Ni 0.95445 0.24898 0.59766 1.00000
  H1 H 0.24561 0.17896 0.58502 1.00000
  H2 H 0.90585 0.54377 0.73571 1.00000
  H3 H 0.64778 0.33210 0.66000 1.00000
  H4 H 0.87706 0.95026 0.73848 1.00000
  H5 H 0.12294 0.04974 0.26152 1.00000
  H6 H 0.35222 0.66790 0.34000 1.00000
  H7 H 0.09415 0.45623 0.26429 1.00000
  H8 H 0.75439 0.82104 0.41498 1.00000
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