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HEAS Data Platform · Materials Science Database

Ga3Ni2H9

Alexandria ALEX

Alex-ID: agm006193136 · Space group: C2 (#5)

Basic Information

Formula
Ga3Ni2H9
Alex-ID
agm006193136
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
127.09
ų
Cell a
4.8615
Å
Cell b
4.3179
Å
Cell c
7.6820
Å
α angle
75.62
°
β angle
90.13
°
γ angle
124.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Ni2H9
Ni
2.00 · 14.3%
Ga
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
0.0925
eV/atom
Corrected total energy
-48.5187
eV
Raw total energy
-48.5187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
2.3363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_930_spg5

Decomposition

H2 Ga3Ni2

Computed at

2024-02-02 05:18:26

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: agm006193136).

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 agm006193136
data_agm006193136
_cell_length_a     4.86149
_cell_length_b     4.31795
_cell_length_c     7.68199
_cell_angle_alpha  75.61742
_cell_angle_beta   90.12610
_cell_angle_gamma  124.31633
_cell_volume       127.08542
_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
  Ni1 Ni 0.38237 0.65912 0.86251 1.00000
  Ni2 Ni 0.72121 0.34095 0.13724 1.00000
  Ga1 Ga 0.09358 0.54686 0.41561 1.00000
  Ga2 Ga 0.89329 0.00162 0.00039 1.00000
  Ga3 Ga 0.54751 0.45519 0.58371 1.00000
  H1 H 0.82919 0.68919 0.21940 1.00000
  H2 H 0.92750 0.22177 0.27059 1.00000
  H3 H 0.53194 0.00036 0.00010 1.00000
  H4 H 0.33499 0.95432 0.71277 1.00000
  H5 H 0.70663 0.77542 0.72867 1.00000
  H6 H 0.37877 0.04877 0.28756 1.00000
  H7 H 0.14009 0.31062 0.78042 1.00000
  H8 H 0.06522 0.61292 0.97975 1.00000
  H9 H 0.44770 0.38288 0.02127 1.00000
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