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Ga(NiH2)4

Alexandria ALEX

Alex-ID: agm097501658 · Space group: P1 (#1)

Basic Information

Formula
Ga(NiH2)4
Alex-ID
agm097501658
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.68
ų
Cell a
4.8175
Å
Cell b
4.9365
Å
Cell c
4.9386
Å
α angle
117.73
°
β angle
74.73
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(NiH2)4
Ga
1.00 · 7.7%
Ni
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.0570
eV/atom
Corrected total energy
-52.8238
eV
Raw total energy
-52.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_413_spg2

Decomposition

H2 NiH4 GaNi3H

Computed at

2025-06-16 01:47:34

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: agm097501658).

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 agm097501658
data_agm097501658
_cell_length_a     4.81753
_cell_length_b     4.93648
_cell_length_c     4.93856
_cell_angle_alpha  117.72890
_cell_angle_beta   74.72900
_cell_angle_gamma  91.64614
_cell_volume       99.68122
_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
  Ga1 Ga 0.59475 0.12514 0.03790 1.00000
  Ni1 Ni 0.11092 0.01508 0.02676 1.00000
  Ni2 Ni 0.94962 0.05422 0.57525 1.00000
  Ni3 Ni 0.16360 0.52774 0.49580 1.00000
  Ni4 Ni 0.86932 0.56942 0.09792 1.00000
  H1 H 0.22688 0.91001 0.64729 1.00000
  H2 H 0.23474 0.13406 0.35420 1.00000
  H3 H 0.79475 0.96275 0.27303 1.00000
  H4 H 0.19063 0.64124 0.87306 1.00000
  H5 H 0.14173 0.37384 0.10676 1.00000
  H6 H 0.83677 0.41959 0.72788 1.00000
  H7 H 0.52232 0.56047 0.30478 1.00000
  H8 H 0.86399 0.70644 0.47936 1.00000
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