Navigation

HEAS Data Platform · Materials Science Database

InNiH

Alexandria ALEX

Alex-ID: agm005653312 · Space group: Pnma (#62)

Basic Information

Formula
InNiH
Alex-ID
agm005653312
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
166.28
ų
Cell a
4.3334
Å
Cell b
4.8998
Å
Cell c
7.8311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNiH
In
4.00 · 33.3%
Ni
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-48.3134
eV
Raw total energy
-48.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1474
eV
DOS at Fermi level
3.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7577_spg62

Decomposition

InNi NiH4 InH10

Computed at

2023-06-17 15:39:05.784904

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: agm005653312).

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 agm005653312
data_agm005653312
_cell_length_a     4.33339
_cell_length_b     4.89984
_cell_length_c     7.83110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.27734
_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 0.25000 0.36820 0.11990 1.00000
  In2 In 0.75000 0.63180 0.88010 1.00000
  In3 In 0.75000 0.13180 0.61990 1.00000
  In4 In 0.25000 0.86820 0.38010 1.00000
  Ni1 Ni 0.25000 0.84937 0.72389 1.00000
  Ni2 Ni 0.75000 0.15063 0.27611 1.00000
  Ni3 Ni 0.75000 0.65063 0.22389 1.00000
  Ni4 Ni 0.25000 0.34937 0.77611 1.00000
  H1 H 0.25000 0.57054 0.61914 1.00000
  H2 H 0.75000 0.42946 0.38086 1.00000
  H3 H 0.75000 0.92946 0.11914 1.00000
  H4 H 0.25000 0.07054 0.88086 1.00000
Get direct link