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Ce3Th(TlTe2)4

Alexandria ALEX

Alex-ID: agm044226826 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Th(TlTe2)4
Alex-ID
agm044226826
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
595.82
ų
Cell a
9.7791
Å
Cell b
9.7791
Å
Cell c
9.7791
Å
α angle
55.73
°
β angle
55.73
°
γ angle
55.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th(TlTe2)4
Ce
3.00 · 18.8%
Th
1.00 · 6.3%
Tl
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.9658
eV/atom
Corrected total energy
-75.2761
eV
Raw total energy
-75.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
26.4545
Total magnetisation
4.0557
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ThTl2Te3 Ce2Te3 CeTlTe2 Tl

Computed at

2025-02-03 08:29:29

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: agm044226826).

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 agm044226826
data_agm044226826
_cell_length_a     9.77913
_cell_length_b     9.77913
_cell_length_c     9.77913
_cell_angle_alpha  55.73236
_cell_angle_beta   55.73236
_cell_angle_gamma  55.73236
_cell_volume       595.82321
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.73721 0.24583 0.73721 1.00000
  Te2 Te 0.73721 0.73721 0.24583 1.00000
  Te3 Te 0.75969 0.75969 0.75969 1.00000
  Te4 Te 0.24583 0.73721 0.73721 1.00000
  Te5 Te 0.75417 0.26279 0.26279 1.00000
  Te6 Te 0.24031 0.24031 0.24031 1.00000
  Te7 Te 0.26279 0.26279 0.75417 1.00000
  Te8 Te 0.26279 0.75417 0.26279 1.00000
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