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Ce2TlSe4

Alexandria ALEX

Alex-ID: agm044609532 · Space group: C2/m (#12)

Basic Information

Formula
Ce2TlSe4
Alex-ID
agm044609532
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.20
ų
Cell a
8.7888
Å
Cell b
8.7888
Å
Cell c
7.4448
Å
α angle
66.45
°
β angle
113.55
°
γ angle
151.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlSe4
Ce
2.00 · 28.6%
Tl
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.4450
eV/atom
Corrected total energy
-38.3111
eV
Raw total energy
-38.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
7.8256
Total magnetisation
1.0306
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

CeSe2 Ce3(TlSe3)2

Computed at

2025-05-22 20:02:02

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: agm044609532).

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 agm044609532
data_agm044609532
_cell_length_a     8.78875
_cell_length_b     8.78875
_cell_length_c     7.44479
_cell_angle_alpha  66.45252
_cell_angle_beta   113.54748
_cell_angle_gamma  151.60027
_cell_volume       249.20212
_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
  Ce1 Ce 0.73818 0.26182 0.73508 1.00000
  Ce2 Ce 0.26182 0.73818 0.26492 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.85207 0.14793 0.52832 1.00000
  Se2 Se 0.14793 0.85207 0.47168 1.00000
  Se3 Se 0.65542 0.34458 0.00832 1.00000
  Se4 Se 0.34458 0.65542 0.99168 1.00000
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