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LiGa2SiSe6

Alexandria ALEX

Alex-ID: agm004976992 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiGa2SiSe6
Alex-ID
agm004976992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
555.91
ų
Cell a
7.1781
Å
Cell b
9.2683
Å
Cell c
9.2683
Å
α angle
89.65
°
β angle
72.13
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa2SiSe6
Li
2.00 · 10.0%
Ga
4.00 · 20.0%
Si
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-0.4809
eV/atom
Corrected total energy
-78.2968
eV
Raw total energy
-78.2967
eV

Electronic Structure

Indirect band gap
0.2798
eV
Direct band gap
0.3378
eV
DOS at Fermi level
0.3463
Total magnetisation
2.0477
μB

Additional Information

Prototype ID

ABC2D6_389_spg15

Decomposition

Ga2Se3 LiGaSe2 Se SiSe2

Computed at

2022-07-26 22:36:10.790710

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: agm004976992).

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 agm004976992
data_agm004976992
_cell_length_a     7.17807
_cell_length_b     9.26832
_cell_length_c     9.26832
_cell_angle_alpha  89.65459
_cell_angle_beta   72.13220
_cell_angle_gamma  72.13220
_cell_volume       555.91313
_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 0.25000 0.88998 0.11002 1.00000
  Li2 Li 0.75000 0.11002 0.88998 1.00000
  Ga1 Ga 0.37071 0.76658 0.59877 1.00000
  Ga2 Ga 0.12929 0.40123 0.23342 1.00000
  Ga3 Ga 0.62929 0.23342 0.40123 1.00000
  Ga4 Ga 0.87071 0.59877 0.76658 1.00000
  Si1 Si 0.25000 0.17349 0.82651 1.00000
  Si2 Si 0.75000 0.82651 0.17349 1.00000
  Se1 Se 0.15987 0.95298 0.82158 1.00000
  Se2 Se 0.34013 0.17842 0.04702 1.00000
  Se3 Se 0.84013 0.04702 0.17842 1.00000
  Se4 Se 0.65987 0.82158 0.95298 1.00000
  Se5 Se 0.43096 0.87078 0.35146 1.00000
  Se6 Se 0.06904 0.64854 0.12922 1.00000
  Se7 Se 0.56904 0.12922 0.64854 1.00000
  Se8 Se 0.93096 0.35146 0.87078 1.00000
  Se9 Se 0.09356 0.68116 0.55469 1.00000
  Se10 Se 0.40644 0.44531 0.31884 1.00000
  Se11 Se 0.90644 0.31884 0.44531 1.00000
  Se12 Se 0.59356 0.55469 0.68116 1.00000
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