Li(GaH4)2

Alexandria ALEX

Alex-ID: agm005962224 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Li(GaH4)2

Alex-ID

agm005962224

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

233.68

Å³

Cell a

7.2149

Cell b

6.2031

Cell c

7.7084

α angle

88.21

β angle

62.10

γ angle

54.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li(GaH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1820

eV/atom

Formation energy

0.0706

eV/atom

Corrected total energy

-66.2278

Raw total energy

-66.2278

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

0.8973

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1002_spg15

Decomposition

GaH6 LiGaH4 Ga

Computed at

2023-07-10 11:52:21.740118

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: agm005962224).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962224
data_agm005962224
_cell_length_a     7.21486
_cell_length_b     6.20306
_cell_length_c     7.70837
_cell_angle_alpha  88.20695
_cell_angle_beta   62.09618
_cell_angle_gamma  54.43991
_cell_volume       233.68047
_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 0.00080 0.75000 0.25000 1.00000
  Li2 Li 0.99920 0.25000 0.75000 1.00000
  Ga1 Ga 0.90993 0.80861 0.88774 1.00000
  Ga2 Ga 0.39372 0.30861 0.38774 1.00000
  Ga3 Ga 0.60628 0.69139 0.61226 1.00000
  Ga4 Ga 0.09007 0.19139 0.11226 1.00000
  H1 H 0.36329 0.81666 0.58174 1.00000
  H2 H 0.15320 0.94766 0.20807 1.00000
  H3 H 0.64296 0.01729 0.15237 1.00000
  H4 H 0.23136 0.19361 0.45076 1.00000
  H5 H 0.35704 0.98271 0.84763 1.00000
  H6 H 0.87573 0.30639 0.04924 1.00000
  H7 H 0.76864 0.80639 0.54924 1.00000
  H8 H 0.18738 0.51729 0.65237 1.00000
  H9 H 0.12427 0.69361 0.95076 1.00000
  H10 H 0.76169 0.68334 0.91826 1.00000
  H11 H 0.69107 0.44766 0.70807 1.00000
  H12 H 0.30893 0.55234 0.29193 1.00000
  H13 H 0.23831 0.31666 0.08174 1.00000
  H14 H 0.81262 0.48271 0.34763 1.00000
  H15 H 0.63671 0.18334 0.41826 1.00000
  H16 H 0.84680 0.05234 0.79193 1.00000

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