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LaCe2(TlSe2)3

Alexandria ALEX

Alex-ID: agm004638245 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(TlSe2)3
Alex-ID
agm004638245
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.88
ų
Cell a
7.5831
Å
Cell b
7.5831
Å
Cell c
8.1123
Å
α angle
98.96
°
β angle
98.96
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(TlSe2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.3610
eV/atom
Corrected total energy
-61.1692
eV
Raw total energy
-61.1692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.7626
Total magnetisation
2.0033
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CeTlSe2 LaTlSe2

Computed at

2022-06-29 10:41:30.180394

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: agm004638245).

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 agm004638245
data_agm004638245
_cell_length_a     7.58311
_cell_length_b     7.58311
_cell_length_c     8.11227
_cell_angle_alpha  98.95527
_cell_angle_beta   98.95527
_cell_angle_gamma  120.00654
_cell_volume       383.88076
_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 0.33324 0.66676 0.00000 1.00000
  Ce2 Ce 0.66676 0.33324 0.00000 1.00000
  Tl1 Tl 0.16606 0.83394 0.50000 1.00000
  Tl2 Tl 0.83394 0.16606 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.92991 0.59265 0.78991 1.00000
  Se2 Se 0.73238 0.73238 0.20916 1.00000
  Se3 Se 0.07009 0.40735 0.21009 1.00000
  Se4 Se 0.59265 0.92991 0.78991 1.00000
  Se5 Se 0.26762 0.26762 0.79084 1.00000
  Se6 Se 0.40735 0.07009 0.21009 1.00000
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