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Li3(GaTe2)2

Alexandria ALEX

Alex-ID: agm003340985 · Space group: C2/c (#15)

Basic Information

Formula
Li3(GaTe2)2
Alex-ID
agm003340985
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
496.00
ų
Cell a
6.8693
Å
Cell b
8.5399
Å
Cell c
8.5399
Å
α angle
82.50
°
β angle
87.73
°
γ angle
87.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(GaTe2)2
Li
6.00 · 33.3%
Ga
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.5695
eV/atom
Corrected total energy
-58.9854
eV
Raw total energy
-58.9854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_184_spg15

Decomposition

LiGaTe2 GaTe Li2Te

Computed at

2022-01-29 20:09:50.903581

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: agm003340985).

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 agm003340985
data_agm003340985
_cell_length_a     6.86932
_cell_length_b     8.53989
_cell_length_c     8.53989
_cell_angle_alpha  82.49682
_cell_angle_beta   87.72620
_cell_angle_gamma  87.72621
_cell_volume       495.99594
_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 0.90945 0.01020 0.22766 1.00000
  Li2 Li 0.59055 0.77234 0.98980 1.00000
  Li3 Li 0.09055 0.98980 0.77234 1.00000
  Li4 Li 0.40945 0.22766 0.01020 1.00000
  Li5 Li 0.25000 0.69014 0.30986 1.00000
  Li6 Li 0.75000 0.30986 0.69014 1.00000
  Ga1 Ga 0.38231 0.18353 0.43180 1.00000
  Ga2 Ga 0.11769 0.56820 0.81647 1.00000
  Ga3 Ga 0.61769 0.81647 0.56820 1.00000
  Ga4 Ga 0.88231 0.43180 0.18353 1.00000
  Te1 Te 0.50707 0.94160 0.26286 1.00000
  Te2 Te 0.99293 0.73714 0.05840 1.00000
  Te3 Te 0.49293 0.05840 0.73714 1.00000
  Te4 Te 0.00707 0.26286 0.94160 1.00000
  Te5 Te 0.98724 0.22594 0.43695 1.00000
  Te6 Te 0.51276 0.56305 0.77406 1.00000
  Te7 Te 0.01276 0.77406 0.56305 1.00000
  Te8 Te 0.48724 0.43695 0.22594 1.00000
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