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Li3Co3TeO8

Alexandria ALEX

Alex-ID: agm005223590 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Co3TeO8
Alex-ID
agm005223590
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.77
ų
Cell a
6.0639
Å
Cell b
6.0639
Å
Cell c
6.0639
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Co3TeO8
Li
3.00 · 20.0%
Co
3.00 · 20.0%
Te
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.7093
eV/atom
Corrected total energy
-95.5595
eV
Raw total energy
-84.3192
eV

Electronic Structure

Indirect band gap
0.2059
eV
Direct band gap
0.2425
eV
DOS at Fermi level
5.4530
Total magnetisation
10.0590
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Co3TeO6 Li4CoTeO6 Co3O4

Computed at

2023-05-06 21:44:45.872819

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: agm005223590).

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 agm005223590
data_agm005223590
_cell_length_a     6.06389
_cell_length_b     6.06389
_cell_length_c     6.06389
_cell_angle_alpha  60.02946
_cell_angle_beta   60.02946
_cell_angle_gamma  60.02946
_cell_volume       157.77139
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73635 0.73635 0.73635 1.00000
  O2 O 0.22758 0.77075 0.22758 1.00000
  O3 O 0.77075 0.22758 0.22758 1.00000
  O4 O 0.26365 0.26365 0.26365 1.00000
  O5 O 0.22758 0.22758 0.77075 1.00000
  O6 O 0.77242 0.22925 0.77242 1.00000
  O7 O 0.22925 0.77242 0.77242 1.00000
  O8 O 0.77242 0.77242 0.22925 1.00000
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