Navigation

HEAS Data Platform · Materials Science Database

Li3Cu4TeO8

Alexandria ALEX

Alex-ID: agm005244647 · Space group: C2/m (#12)

Basic Information

Formula
Li3Cu4TeO8
Alex-ID
agm005244647
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.75
ų
Cell a
5.9272
Å
Cell b
5.9272
Å
Cell c
6.6456
Å
α angle
58.68
°
β angle
58.68
°
γ angle
66.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cu4TeO8
Li
3.00 · 18.8%
Cu
4.00 · 25.0%
Te
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-1.3611
eV/atom
Corrected total energy
-86.9665
eV
Raw total energy
-81.3482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
2.8217
Total magnetisation
2.4494
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Li2TeO3 Li4TeO5 CuO

Computed at

2023-05-07 03:55:53.412610

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: agm005244647).

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 agm005244647
data_agm005244647
_cell_length_a     5.92717
_cell_length_b     5.92717
_cell_length_c     6.64558
_cell_angle_alpha  58.68036
_cell_angle_beta   58.68036
_cell_angle_gamma  66.54168
_cell_volume       167.74793
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74907 0.74907 0.79769 1.00000
  O2 O 0.71363 0.28022 0.21326 1.00000
  O3 O 0.28022 0.71363 0.21326 1.00000
  O4 O 0.25093 0.25093 0.20231 1.00000
  O5 O 0.25077 0.25077 0.68657 1.00000
  O6 O 0.28637 0.71978 0.78674 1.00000
  O7 O 0.71978 0.28637 0.78674 1.00000
  O8 O 0.74923 0.74923 0.31343 1.00000
Get direct link