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Ce3(ThTe2)4

Alexandria ALEX

Alex-ID: agm005702803 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(ThTe2)4
Alex-ID
agm005702803
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.52
ų
Cell a
8.8652
Å
Cell b
8.8898
Å
Cell c
8.8898
Å
α angle
90.07
°
β angle
119.84
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ThTe2)4
Ce
3.00 · 20.0%
Th
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-90.8327
eV
Raw total energy
-90.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.8110
Total magnetisation
2.8130
μB

Additional Information

Prototype ID

A3B4C8_84_spg12

Decomposition

ThTe Th7Te12 CeTe

Computed at

2023-06-29 19:46:07.377462

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: agm005702803).

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 agm005702803
data_agm005702803
_cell_length_a     8.86522
_cell_length_b     8.88980
_cell_length_c     8.88981
_cell_angle_alpha  90.06764
_cell_angle_beta   119.83871
_cell_angle_gamma  119.83876
_cell_volume       497.51969
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.51553 0.25812 0.25812 1.00000
  Te2 Te 0.00000 0.74080 0.25920 1.00000
  Te3 Te 0.00068 0.26094 0.26094 1.00000
  Te4 Te 0.50000 0.74906 0.25094 1.00000
  Te5 Te 0.50000 0.25094 0.74906 1.00000
  Te6 Te 0.99932 0.73906 0.73906 1.00000
  Te7 Te 1.00000 0.25920 0.74080 1.00000
  Te8 Te 0.48447 0.74188 0.74188 1.00000
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