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Li(GaH2)6

Alexandria ALEX

Alex-ID: agm095961457 · Space group: P1 (#1)

Basic Information

Formula
Li(GaH2)6
Alex-ID
agm095961457
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.71
ų
Cell a
6.5677
Å
Cell b
6.6463
Å
Cell c
6.8664
Å
α angle
104.81
°
β angle
113.92
°
γ angle
94.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(GaH2)6
Li
1.00 · 5.3%
Ga
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-57.5652
eV
Raw total energy
-57.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.2354
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB6C12_776_spg1

Decomposition

GaH6 LiGaH4 Ga

Computed at

2025-05-26 13:46:09

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: agm095961457).

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 agm095961457
data_agm095961457
_cell_length_a     6.56773
_cell_length_b     6.64635
_cell_length_c     6.86635
_cell_angle_alpha  104.81436
_cell_angle_beta   113.91731
_cell_angle_gamma  94.93038
_cell_volume       258.71326
_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 0.01627 0.99385 0.01913 1.00000
  Ga1 Ga 0.65997 0.26240 0.88386 1.00000
  Ga2 Ga 0.48316 0.19790 0.20668 1.00000
  Ga3 Ga 0.74771 0.63175 0.12291 1.00000
  Ga4 Ga 0.29726 0.48544 0.07825 1.00000
  Ga5 Ga 0.10117 0.79151 0.63270 1.00000
  Ga6 Ga 0.12242 0.24539 0.48760 1.00000
  H1 H 0.08287 0.02558 0.60862 1.00000
  H2 H 0.86277 0.86475 0.14242 1.00000
  H3 H 0.55092 0.08680 0.98067 1.00000
  H4 H 0.00259 0.75705 0.80060 1.00000
  H5 H 0.13893 0.60660 0.16674 1.00000
  H6 H 0.86388 0.16245 0.85719 1.00000
  H7 H 0.72946 0.21580 0.40646 1.00000
  H8 H 0.31783 0.71061 0.63700 1.00000
  H9 H 0.50648 0.71113 0.14041 1.00000
  H10 H 0.45239 0.21803 0.63630 1.00000
  H11 H 0.18937 0.40266 0.79799 1.00000
  H12 H 0.87454 0.63031 0.39446 1.00000
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