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Li2CeTe4

Alexandria ALEX

Alex-ID: agm096609863 · Space group: P1 (#1)

Basic Information

Formula
Li2CeTe4
Alex-ID
agm096609863
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.21
ų
Cell a
4.4253
Å
Cell b
6.1950
Å
Cell c
7.9579
Å
α angle
90.29
°
β angle
88.28
°
γ angle
80.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeTe4
Li
2.00 · 28.6%
Ce
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.8683
eV/atom
Corrected total energy
-28.4067
eV
Raw total energy
-28.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.5004
Total magnetisation
0.2461
μB

Additional Information

Prototype ID

AB2C4_175_spg65

Decomposition

Li2Te CeTe3

Computed at

2025-04-10 21:37:41

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: agm096609863).

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 agm096609863
data_agm096609863
_cell_length_a     4.42527
_cell_length_b     6.19503
_cell_length_c     7.95789
_cell_angle_alpha  90.28629
_cell_angle_beta   88.27528
_cell_angle_gamma  80.73281
_cell_volume       215.20712
_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 0.64648 0.89417 0.94552 1.00000
  Li2 Li 0.66996 0.89940 0.54801 1.00000
  Ce1 Ce 0.14213 0.41228 0.01834 1.00000
  Te1 Te 0.64394 0.47665 0.74547 1.00000
  Te2 Te 0.66011 0.16397 0.23631 1.00000
  Te3 Te 0.13785 0.98674 0.76507 1.00000
  Te4 Te 0.59952 0.66678 0.24128 1.00000
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