Navigation

HEAS Data Platform · Materials Science Database

LiLaCeTe3

Alexandria ALEX

Alex-ID: agm005036151 · Space group: P2_1/m (#11)

Basic Information

Formula
LiLaCeTe3
Alex-ID
agm005036151
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
383.12
ų
Cell a
4.3713
Å
Cell b
9.2659
Å
Cell c
9.7197
Å
α angle
103.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaCeTe3
Li
2.00 · 16.7%
La
2.00 · 16.7%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.3392
eV/atom
Corrected total energy
-60.4711
eV
Raw total energy
-60.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.6644
Total magnetisation
2.8361
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Ce3Te4 LaCe3Te4 La2Te3 Li2Te

Computed at

2022-07-06 02:44:52.230530

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: agm005036151).

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 agm005036151
data_agm005036151
_cell_length_a     4.37128
_cell_length_b     9.26591
_cell_length_c     9.71968
_cell_angle_alpha  103.30160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.12347
_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 0.25000 0.08549 0.58555 1.00000
  Li2 Li 0.75000 0.91451 0.41445 1.00000
  La1 La 0.75000 0.81832 0.77094 1.00000
  La2 La 0.25000 0.18168 0.22906 1.00000
  Ce1 Ce 0.25000 0.66349 0.15829 1.00000
  Ce2 Ce 0.75000 0.33651 0.84171 1.00000
  Te1 Te 0.25000 0.77822 0.50151 1.00000
  Te2 Te 0.75000 0.90817 0.12869 1.00000
  Te3 Te 0.75000 0.42399 0.18062 1.00000
  Te4 Te 0.75000 0.22178 0.49849 1.00000
  Te5 Te 0.25000 0.57601 0.81938 1.00000
  Te6 Te 0.25000 0.09183 0.87131 1.00000
Get direct link