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Li2Te4Pb3

Alexandria ALEX

Alex-ID: agm005689401 · Space group: C2/m (#12)

Basic Information

Formula
Li2Te4Pb3
Alex-ID
agm005689401
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.52
ų
Cell a
4.6013
Å
Cell b
7.8545
Å
Cell c
8.5123
Å
α angle
92.70
°
β angle
74.32
°
γ angle
72.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Te4Pb3
Li
2.00 · 22.2%
Te
4.00 · 44.4%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.5630
eV/atom
Corrected total energy
-32.5867
eV
Raw total energy
-32.5867
eV

Electronic Structure

Indirect band gap
1.0483
eV
Direct band gap
1.2050
eV
DOS at Fermi level
-0.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

TePb Li2Te

Computed at

2023-06-27 09:22:42.864044

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: agm005689401).

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 agm005689401
data_agm005689401
_cell_length_a     4.60133
_cell_length_b     7.85446
_cell_length_c     8.51228
_cell_angle_alpha  92.70100
_cell_angle_beta   74.31930
_cell_angle_gamma  72.96761
_cell_volume       280.52350
_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 0.68309 0.00047 0.63334 1.00000
  Li2 Li 0.31691 0.99953 0.36666 1.00000
  Te1 Te 0.70338 0.21550 0.37774 1.00000
  Te2 Te 0.29662 0.78450 0.62226 1.00000
  Te3 Te 0.41001 0.27676 0.90322 1.00000
  Te4 Te 0.58999 0.72324 0.09678 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.13007 0.48336 0.25650 1.00000
  Pb3 Pb 0.86993 0.51664 0.74350 1.00000
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