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LiCeTeS

Alexandria ALEX

Alex-ID: agm005190701 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiCeTeS
Alex-ID
agm005190701
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
205.18
ų
Cell a
4.5761
Å
Cell b
4.5761
Å
Cell c
9.7981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeTeS
Li
2.00 · 25.0%
Ce
2.00 · 25.0%
Te
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-1.5912
eV/atom
Corrected total energy
-42.9633
eV
Raw total energy
-41.6363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
14.9287
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

Ce2TeS2 Li2Te

Computed at

2022-07-10 13:54:51.519086

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: agm005190701).

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 agm005190701
data_agm005190701
_cell_length_a     4.57609
_cell_length_b     4.57609
_cell_length_c     9.79806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.17763
_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 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.65729 1.00000
  Ce2 Ce 0.00000 0.50000 0.34271 1.00000
  Te1 Te 0.00000 0.50000 0.83158 1.00000
  Te2 Te 0.50000 0.00000 0.16842 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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