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LaCeTeSe2

Alexandria ALEX

Alex-ID: agm005015310 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
LaCeTeSe2
Alex-ID
agm005015310
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
160.34
ų
Cell a
4.7016
Å
Cell b
4.7016
Å
Cell c
7.9788
Å
α angle
107.14
°
β angle
107.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeTeSe2
La
1.00 · 20.0%
Ce
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3208
eV/atom
Formation energy
-1.4771
eV/atom
Corrected total energy
-28.3696
eV
Raw total energy
-28.3696
eV

Electronic Structure

Indirect band gap
0.0424
eV
Direct band gap
0.1395
eV
DOS at Fermi level
5.5674
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

La2Se3 La2Te3 Ce2Se3

Computed at

2022-08-04 17:20:52.564873

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: agm005015310).

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 agm005015310
data_agm005015310
_cell_length_a     4.70164
_cell_length_b     4.70164
_cell_length_c     7.97885
_cell_angle_alpha  107.13542
_cell_angle_beta   107.13542
_cell_angle_gamma  90.00000
_cell_volume       160.33543
_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
  La1 La 0.86788 0.86788 0.73575 1.00000
  Ce1 Ce 0.13572 0.13572 0.27143 1.00000
  Te1 Te 0.49983 0.49983 0.99966 1.00000
  Se1 Se 0.74829 0.24829 0.49658 1.00000
  Se2 Se 0.24829 0.74829 0.49658 1.00000
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