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Ce(ThTe2)3

Alexandria ALEX

Alex-ID: agm003578699 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce(ThTe2)3
Alex-ID
agm003578699
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
660.85
ų
Cell a
4.2491
Å
Cell b
11.6857
Å
Cell c
13.7717
Å
α angle
104.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ThTe2)3
Ce
2.00 · 10.0%
Th
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-1.1845
eV/atom
Corrected total energy
-117.7927
eV
Raw total energy
-117.7927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
17.4419
Total magnetisation
2.2614
μB

Additional Information

Prototype ID

AB3C6_300_spg11

Decomposition

ThTe Th7Te12 CeTe

Computed at

2022-04-02 14:26:21.072983

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: agm003578699).

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 agm003578699
data_agm003578699
_cell_length_a     4.24912
_cell_length_b     11.68569
_cell_length_c     13.77167
_cell_angle_alpha  104.89006
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.85490
_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 0.75000 0.04092 0.70104 1.00000
  Ce2 Ce 0.25000 0.95908 0.29896 1.00000
  Th1 Th 0.75000 0.37228 0.86000 1.00000
  Th2 Th 0.25000 0.62772 0.14000 1.00000
  Th3 Th 0.75000 0.68178 0.52187 1.00000
  Th4 Th 0.25000 0.31822 0.47813 1.00000
  Th5 Th 0.75000 0.12770 0.07285 1.00000
  Th6 Th 0.25000 0.87230 0.92715 1.00000
  Te1 Te 0.75000 0.47346 0.62719 1.00000
  Te2 Te 0.25000 0.52654 0.37281 1.00000
  Te3 Te 0.75000 0.85488 0.09945 1.00000
  Te4 Te 0.25000 0.14512 0.90055 1.00000
  Te5 Te 0.75000 0.41714 0.09736 1.00000
  Te6 Te 0.25000 0.58286 0.90264 1.00000
  Te7 Te 0.75000 0.75472 0.31094 1.00000
  Te8 Te 0.25000 0.24528 0.68906 1.00000
  Te9 Te 0.75000 0.11245 0.45707 1.00000
  Te10 Te 0.25000 0.88755 0.54293 1.00000
  Te11 Te 0.75000 0.79645 0.75684 1.00000
  Te12 Te 0.25000 0.20355 0.24316 1.00000
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