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LiCo2Te

Alexandria ALEX

Alex-ID: agm002849005 · Space group: I-42d (#122)

Basic Information

Formula
LiCo2Te
Alex-ID
agm002849005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
125.99
ų
Cell a
7.0579
Å
Cell b
7.0579
Å
Cell c
5.5950
Å
α angle
50.90
°
β angle
50.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2Te
Te
2.00 · 25.0%
Co
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8470
eV/atom
Formation energy
0.4225
eV/atom
Corrected total energy
-35.2264
eV
Raw total energy
-35.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.6433
Total magnetisation
5.3355
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2Te CoTe2 Co

Computed at

2017-01-11 07:24:06

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: agm002849005).

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 agm002849005
data_agm002849005
_cell_length_a     7.05787
_cell_length_b     7.05787
_cell_length_c     5.59495
_cell_angle_alpha  50.89563
_cell_angle_beta   50.89563
_cell_angle_gamma  90.00000
_cell_volume       125.98743
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.63422 0.12500 0.25000 1.00000
  Co2 Co 0.11578 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.36578 0.75000 1.00000
  Co4 Co 0.87500 0.88422 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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