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Ce2ThTe3

Alexandria ALEX

Alex-ID: agm005652011 · Space group: Immm (#71)

Basic Information

Formula
Ce2ThTe3
Alex-ID
agm005652011
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.86
ų
Cell a
4.4251
Å
Cell b
6.3273
Å
Cell c
7.8030
Å
α angle
113.92
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ThTe3
Ce
2.00 · 33.3%
Th
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.2456
eV/atom
Corrected total energy
-36.1886
eV
Raw total energy
-36.1886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.1262
Total magnetisation
1.9578
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ThTe CeTe

Computed at

2023-08-25 06:16:28.796513

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: agm005652011).

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 agm005652011
data_agm005652011
_cell_length_a     4.42515
_cell_length_b     6.32730
_cell_length_c     7.80299
_cell_angle_alpha  113.91903
_cell_angle_beta   106.47248
_cell_angle_gamma  89.99996
_cell_volume       189.86349
_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 0.66617 0.16617 0.33233 1.00000
  Ce2 Ce 0.33383 0.83383 0.66767 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.33220 0.33220 0.66439 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.66780 0.66780 0.33561 1.00000
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