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Ce2Th4Cd

Alexandria ALEX

Alex-ID: agm017885619 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Th4Cd
Alex-ID
agm017885619
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.03
ų
Cell a
3.5362
Å
Cell b
3.5362
Å
Cell c
17.1391
Å
α angle
84.08
°
β angle
95.92
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th4Cd
Ce
2.00 · 28.6%
Th
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-42.6018
eV
Raw total energy
-42.6017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.6208
Total magnetisation
1.3941
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Ce2Cd3 CeTh3

Computed at

2025-06-08 09:49:19

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: agm017885619).

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 agm017885619
data_agm017885619
_cell_length_a     3.53623
_cell_length_b     3.53623
_cell_length_c     17.13913
_cell_angle_alpha  84.07936
_cell_angle_beta   95.92064
_cell_angle_gamma  89.98681
_cell_volume       212.03045
_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 0.43396 0.56604 0.86797 1.00000
  Ce2 Ce 0.56604 0.43396 0.13203 1.00000
  Th1 Th 0.28761 0.71239 0.57526 1.00000
  Th2 Th 0.71239 0.28761 0.42474 1.00000
  Th3 Th 0.13915 0.86085 0.27763 1.00000
  Th4 Th 0.86085 0.13915 0.72237 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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