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Ga2Ni8H3

Alexandria ALEX

Alex-ID: agm003355152 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Ni8H3
Alex-ID
agm003355152
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.47
ų
Cell a
4.2552
Å
Cell b
5.2672
Å
Cell c
6.5120
Å
α angle
113.86
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ni8H3
Ga
2.00 · 15.4%
Ni
8.00 · 61.5%
H
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
-0.0598
eV/atom
Corrected total energy
-62.8267
eV
Raw total energy
-62.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_148_spg12

Decomposition

NiH GaNi3H Ni

Computed at

2022-02-03 06:25:04.812762

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: agm003355152).

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 agm003355152
data_agm003355152
_cell_length_a     4.25516
_cell_length_b     5.26720
_cell_length_c     6.51196
_cell_angle_alpha  113.85513
_cell_angle_beta   105.74359
_cell_angle_gamma  90.00000
_cell_volume       127.47287
_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 0.48441 0.25288 0.50576 1.00000
  Ga2 Ga 0.51559 0.74712 0.49424 1.00000
  Ni1 Ni 0.90308 0.62410 0.24819 1.00000
  Ni2 Ni 0.09692 0.37590 0.75181 1.00000
  Ni3 Ni 0.89535 0.13489 0.26977 1.00000
  Ni4 Ni 0.10465 0.86511 0.73023 1.00000
  Ni5 Ni 0.64417 0.68145 0.85267 1.00000
  Ni6 Ni 0.64417 0.17122 0.85267 1.00000
  Ni7 Ni 0.35583 0.82878 0.14733 1.00000
  Ni8 Ni 0.35583 0.31855 0.14733 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.32774 0.00000 1.00000
  H3 H 1.00000 0.67226 0.00000 1.00000
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