Navigation

HEAS Data Platform · Materials Science Database

LaCe2(TlSe3)2

Alexandria ALEX

Alex-ID: agm033393404 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(TlSe3)2
Alex-ID
agm033393404
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.22
ų
Cell a
7.5284
Å
Cell b
7.5284
Å
Cell c
8.0594
Å
α angle
81.26
°
β angle
81.26
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(TlSe3)2
La
1.00 · 9.1%
Ce
2.00 · 18.2%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.4613
eV/atom
Corrected total energy
-58.5455
eV
Raw total energy
-58.5455
eV

Electronic Structure

Indirect band gap
0.0176
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.3509
Total magnetisation
1.0251
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CeTl2Se3 LaTlSe2 Ce3(TlSe3)2 La2CeSe5

Computed at

2024-11-08 23:12:49.746419

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: agm033393404).

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 agm033393404
data_agm033393404
_cell_length_a     7.52836
_cell_length_b     7.52836
_cell_length_c     8.05935
_cell_angle_alpha  81.25741
_cell_angle_beta   81.25741
_cell_angle_gamma  120.14599
_cell_volume       376.21617
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.66563 0.33437 0.00000 1.00000
  Ce2 Ce 0.33437 0.66563 0.00000 1.00000
  Tl1 Tl 0.16560 0.83440 0.50000 1.00000
  Tl2 Tl 0.83440 0.16560 0.50000 1.00000
  Se1 Se 0.72641 0.72641 0.79528 1.00000
  Se2 Se 0.40903 0.06318 0.79594 1.00000
  Se3 Se 0.27359 0.27359 0.20472 1.00000
  Se4 Se 0.06318 0.40903 0.79594 1.00000
  Se5 Se 0.59097 0.93682 0.20406 1.00000
  Se6 Se 0.93682 0.59097 0.20406 1.00000
Get direct link