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InGa(NiH4)2

Alexandria ALEX

Alex-ID: agm007193192 · Space group: P1 (#1)

Basic Information

Formula
InGa(NiH4)2
Alex-ID
agm007193192
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.46
ų
Cell a
4.1064
Å
Cell b
4.3516
Å
Cell c
6.9994
Å
α angle
85.88
°
β angle
71.88
°
γ angle
69.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa(NiH4)2
In
1.00 · 8.3%
Ga
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-42.7658
eV
Raw total energy
-42.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
1.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_454_spg2

Decomposition

InH10 InH2 GaNi3H Ga3Ni2

Computed at

2025-05-28 05:20:50

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: agm007193192).

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 agm007193192
data_agm007193192
_cell_length_a     4.10643
_cell_length_b     4.35162
_cell_length_c     6.99944
_cell_angle_alpha  85.88016
_cell_angle_beta   71.87650
_cell_angle_gamma  69.78234
_cell_volume       111.45876
_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 0.96138 0.24577 0.57240 1.00000
  Ga1 Ga 0.04356 0.74875 0.30936 1.00000
  Ni1 Ni 0.64124 0.69286 0.02018 1.00000
  Ni2 Ni 0.35331 0.30628 0.90397 1.00000
  H1 H 0.67461 0.84142 0.21861 1.00000
  H2 H 0.73024 0.98638 0.87561 1.00000
  H3 H 0.35157 0.16627 0.69810 1.00000
  H4 H 0.42349 0.44090 0.11337 1.00000
  H5 H 0.56411 0.56480 0.81852 1.00000
  H6 H 0.94367 0.33942 0.04290 1.00000
  H7 H 0.05141 0.65243 0.87491 1.00000
  H8 H 0.26141 0.01472 0.05207 1.00000
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