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Li2GaH6Os

Alexandria ALEX

Alex-ID: agm097087300 · Space group: C2/m (#12)

Basic Information

Formula
Li2GaH6Os
Alex-ID
agm097087300
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.21
ų
Cell a
4.3355
Å
Cell b
5.0434
Å
Cell c
4.3399
Å
α angle
105.27
°
β angle
104.47
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GaH6Os
Li
2.00 · 20.0%
Ga
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-38.7861
eV
Raw total energy
-38.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

Li4H6Os Li2H8Os Ga3Os Ga

Computed at

2025-05-27 18:51:41

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: agm097087300).

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 agm097087300
data_agm097087300
_cell_length_a     4.33546
_cell_length_b     5.04345
_cell_length_c     4.33986
_cell_angle_alpha  105.26536
_cell_angle_beta   104.47105
_cell_angle_gamma  106.46398
_cell_volume       82.21442
_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 0.22470 0.50161 0.77419 1.00000
  Li2 Li 0.77530 0.49839 0.22581 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16241 0.78241 0.57081 1.00000
  H2 H 0.83759 0.21759 0.42919 1.00000
  H3 H 0.37908 0.26373 0.37511 1.00000
  H4 H 0.62092 0.73627 0.62489 1.00000
  H5 H 0.43711 0.22403 0.83142 1.00000
  H6 H 0.56289 0.77597 0.16858 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
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