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Li2LaGaS4

Alexandria ALEX

Alex-ID: agm004870128 · Space group: C2 (#5)

Basic Information

Formula
Li2LaGaS4
Alex-ID
agm004870128
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
359.16
ų
Cell a
8.0530
Å
Cell b
8.0679
Å
Cell c
8.5788
Å
α angle
124.72
°
β angle
124.78
°
γ angle
82.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2LaGaS4
Li
4.00 · 25.0%
La
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-1.6551
eV/atom
Corrected total energy
-83.0696
eV
Raw total energy
-77.7619
eV

Electronic Structure

Indirect band gap
2.5118
eV
Direct band gap
2.5169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

LiGaS2 LiLaS2

Computed at

2023-01-26 09:50:30.615545

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: agm004870128).

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 agm004870128
data_agm004870128
_cell_length_a     8.05301
_cell_length_b     8.06792
_cell_length_c     8.57876
_cell_angle_alpha  124.72393
_cell_angle_beta   124.77996
_cell_angle_gamma  82.89366
_cell_volume       359.16241
_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 0.48977 0.98021 0.06113 1.00000
  Li2 Li 0.51852 0.00960 0.43820 1.00000
  Li3 Li 0.04713 0.01620 0.46135 1.00000
  Li4 Li 0.48242 0.45327 0.03621 1.00000
  La1 La 0.00960 0.48680 0.98840 1.00000
  La2 La 0.01013 0.48946 0.51033 1.00000
  Ga1 Ga 0.49519 0.61266 0.51062 1.00000
  Ga2 Ga 0.88920 0.00556 0.99095 1.00000
  S1 S 0.29024 0.69682 0.00119 1.00000
  S2 S 0.80340 0.20762 0.49824 1.00000
  S3 S 0.22486 0.76163 0.50759 1.00000
  S4 S 0.73707 0.27387 0.99145 1.00000
  S5 S 0.69440 0.73111 0.90681 1.00000
  S6 S 0.76984 0.80771 0.59491 1.00000
  S7 S 0.19468 0.15989 0.36761 1.00000
  S8 S 0.34352 0.30759 0.13504 1.00000
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