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LiGaH7

Alexandria ALEX

Alex-ID: agm096942670 · Space group: P1 (#1)

Basic Information

Formula
LiGaH7
Alex-ID
agm096942670
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.49
ų
Cell a
3.9040
Å
Cell b
4.5989
Å
Cell c
4.7920
Å
α angle
117.22
°
β angle
89.06
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaH7
Li
1.00 · 11.1%
Ga
1.00 · 11.1%
H
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-27.1675
eV
Raw total energy
-27.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_246_spg107

Decomposition

LiH9 GaH6 LiGaH4

Computed at

2025-06-11 21:21:58

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: agm096942670).

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 agm096942670
data_agm096942670
_cell_length_a     3.90399
_cell_length_b     4.59894
_cell_length_c     4.79201
_cell_angle_alpha  117.22135
_cell_angle_beta   89.06292
_cell_angle_gamma  90.96431
_cell_volume       76.49339
_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
  Li1 Li 0.10828 0.30187 0.67211 1.00000
  Ga1 Ga 0.61237 0.62951 0.26904 1.00000
  H1 H 0.30356 0.90187 0.33864 1.00000
  H2 H 0.28646 0.46214 0.38176 1.00000
  H3 H 0.01297 0.96963 0.88192 1.00000
  H4 H 0.92652 0.45930 0.37976 1.00000
  H5 H 0.61285 0.42117 0.88552 1.00000
  H6 H 0.93128 0.89885 0.33637 1.00000
  H7 H 0.20571 0.95566 0.85489 1.00000
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