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Li12Ga6Os

Alexandria ALEX

Alex-ID: agm006113745 · Space group: R-3 (#148)

Basic Information

Formula
Li12Ga6Os
Alex-ID
agm006113745
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
313.92
ų
Cell a
6.7985
Å
Cell b
6.7985
Å
Cell c
6.7985
Å
α angle
88.54
°
β angle
88.54
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Ga6Os
Li
12.00 · 63.2%
Ga
6.00 · 31.6%
Os
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-56.5347
eV
Raw total energy
-56.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Li2Ga Os

Computed at

2023-08-25 22:24:23.771436

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: agm006113745).

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 agm006113745
data_agm006113745
_cell_length_a     6.79847
_cell_length_b     6.79847
_cell_length_c     6.79847
_cell_angle_alpha  88.53592
_cell_angle_beta   88.53592
_cell_angle_gamma  88.53592
_cell_volume       313.91719
_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 0.48279 0.19181 0.56522 1.00000
  Li2 Li 0.19181 0.56522 0.48279 1.00000
  Li3 Li 0.56522 0.48279 0.19181 1.00000
  Li4 Li 0.51721 0.80819 0.43478 1.00000
  Li5 Li 0.80819 0.43478 0.51721 1.00000
  Li6 Li 0.43478 0.51721 0.80819 1.00000
  Li7 Li 0.85350 0.96248 0.62918 1.00000
  Li8 Li 0.37082 0.14650 0.03752 1.00000
  Li9 Li 0.03752 0.37082 0.14650 1.00000
  Li10 Li 0.14650 0.03752 0.37082 1.00000
  Li11 Li 0.62918 0.85350 0.96248 1.00000
  Li12 Li 0.96248 0.62918 0.85350 1.00000
  Ga1 Ga 0.11311 0.26243 0.74122 1.00000
  Ga2 Ga 0.73757 0.25878 0.88689 1.00000
  Ga3 Ga 0.25878 0.88689 0.73757 1.00000
  Ga4 Ga 0.88689 0.73757 0.25878 1.00000
  Ga5 Ga 0.26243 0.74122 0.11311 1.00000
  Ga6 Ga 0.74122 0.11311 0.26243 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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