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Li8GaTe4

Alexandria ALEX

Alex-ID: agm097779340 · Space group: Pm (#6)

Basic Information

Formula
Li8GaTe4
Alex-ID
agm097779340
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
290.95
ų
Cell a
4.4895
Å
Cell b
8.5133
Å
Cell c
9.0821
Å
α angle
123.05
°
β angle
90.06
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8GaTe4
Li
8.00 · 61.5%
Ga
1.00 · 7.7%
Te
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.7772
eV/atom
Corrected total energy
-41.0103
eV
Raw total energy
-41.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1198
eV
DOS at Fermi level
3.2804
Total magnetisation
0.4308
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Li2Te Ga

Computed at

2025-06-16 12:44:16

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: agm097779340).

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 agm097779340
data_agm097779340
_cell_length_a     4.48954
_cell_length_b     8.51329
_cell_length_c     9.08213
_cell_angle_alpha  123.05220
_cell_angle_beta   90.06394
_cell_angle_gamma  89.98072
_cell_volume       290.95146
_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 0.92280 0.24739 0.38864 1.00000
  Li2 Li 0.92310 0.25199 0.88722 1.00000
  Li3 Li 0.42228 0.72322 0.38535 1.00000
  Li4 Li 0.92228 0.64144 0.93674 1.00000
  Li5 Li 0.42345 0.26488 0.13449 1.00000
  Li6 Li 0.42290 0.24938 0.64598 1.00000
  Li7 Li 0.42430 0.93341 0.19916 1.00000
  Li8 Li 0.92318 0.72181 0.62502 1.00000
  Ga1 Ga 0.42372 0.98213 0.75972 1.00000
  Te1 Te 0.92365 0.00466 0.01929 1.00000
  Te2 Te 0.92258 0.99129 0.49803 1.00000
  Te3 Te 0.42273 0.51926 0.01868 1.00000
  Te4 Te 0.42305 0.46914 0.50168 1.00000
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