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CeTh2Te3

Alexandria ALEX

Alex-ID: agm034880280 · Space group: Immm (#71)

Basic Information

Formula
CeTh2Te3
Alex-ID
agm034880280
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.09
ų
Cell a
7.8893
Å
Cell b
7.8893
Å
Cell c
7.8893
Å
α angle
148.06
°
β angle
132.81
°
γ angle
58.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh2Te3
Ce
1.00 · 16.7%
Th
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.1333
eV/atom
Corrected total energy
-37.0032
eV
Raw total energy
-37.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.8603
Total magnetisation
0.9531
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ThTe CeTe

Computed at

2025-04-13 18:11:25

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: agm034880280).

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 agm034880280
data_agm034880280
_cell_length_a     7.88934
_cell_length_b     7.88934
_cell_length_c     7.88934
_cell_angle_alpha  148.06062
_cell_angle_beta   132.80674
_cell_angle_gamma  58.12041
_cell_volume       189.08785
_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 0.00000 1.00000
  Th1 Th 0.33183 0.33183 0.00000 1.00000
  Th2 Th 0.66817 0.66817 0.00000 1.00000
  Te1 Te 0.83523 0.33523 0.50000 1.00000
  Te2 Te 0.16477 0.66477 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
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