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CeTh4Te5

Alexandria ALEX

Alex-ID: agm003643231 · Space group: P4/mmm (#123)

Basic Information

Formula
CeTh4Te5
Alex-ID
agm003643231
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.71
ų
Cell a
3.8582
Å
Cell b
3.8582
Å
Cell c
19.2608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh4Te5
Ce
1.00 · 10.0%
Th
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.1151
eV/atom
Corrected total energy
-62.4824
eV
Raw total energy
-62.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.2667
Total magnetisation
1.5637
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

ThTe CeTe

Computed at

2022-04-08 05:36:14.970441

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: agm003643231).

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 agm003643231
data_agm003643231
_cell_length_a     3.85823
_cell_length_b     3.85823
_cell_length_c     19.26083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.71498
_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 0.00000 0.00000 0.19995 1.00000
  Th2 Th 0.00000 0.00000 0.39987 1.00000
  Th3 Th 0.00000 0.00000 0.60013 1.00000
  Th4 Th 0.00000 0.00000 0.80005 1.00000
  Te1 Te 0.50000 0.50000 0.10178 1.00000
  Te2 Te 0.50000 0.50000 0.30025 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.69975 1.00000
  Te5 Te 0.50000 0.50000 0.89822 1.00000
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