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Li2Ge3Te4

Alexandria ALEX

Alex-ID: agm005687863 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ge3Te4
Alex-ID
agm005687863
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.15
ų
Cell a
4.3295
Å
Cell b
7.4939
Å
Cell c
8.8102
Å
α angle
84.30
°
β angle
75.78
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ge3Te4
Li
2.00 · 22.2%
Ge
3.00 · 33.3%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-33.1330
eV
Raw total energy
-33.1330
eV

Electronic Structure

Indirect band gap
0.9459
eV
Direct band gap
0.9459
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

GeTe Li2Te

Computed at

2023-06-27 08:51:53.693791

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: agm005687863).

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 agm005687863
data_agm005687863
_cell_length_a     4.32953
_cell_length_b     7.49386
_cell_length_c     8.81018
_cell_angle_alpha  84.30144
_cell_angle_beta   75.77611
_cell_angle_gamma  73.20959
_cell_volume       265.14596
_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 0.65239 0.06400 0.63123 1.00000
  Li2 Li 0.34761 0.93600 0.36877 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.19175 0.42192 0.19458 1.00000
  Ge3 Ge 0.80825 0.57808 0.80542 1.00000
  Te1 Te 0.75287 0.17742 0.31683 1.00000
  Te2 Te 0.24713 0.82258 0.68317 1.00000
  Te3 Te 0.41134 0.27817 0.89915 1.00000
  Te4 Te 0.58866 0.72183 0.10085 1.00000
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