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CeTh

Alexandria ALEX

Alex-ID: agm054565262 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeTh
Alex-ID
agm054565262
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.92
ų
Cell a
10.3630
Å
Cell b
10.3630
Å
Cell c
10.3630
Å
α angle
152.56
°
β angle
152.56
°
γ angle
39.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh
Ce
4.00 · 50.0%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-53.2787
eV
Raw total energy
-53.2787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
15.4854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_15_spg139

Decomposition

Ce3Th CeTh3

Computed at

2025-07-01 20:17:54

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: agm054565262).

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 agm054565262
data_agm054565262
_cell_length_a     10.36296
_cell_length_b     10.36296
_cell_length_c     10.36296
_cell_angle_alpha  152.55895
_cell_angle_beta   152.55895
_cell_angle_gamma  39.19761
_cell_volume       235.92343
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.12171 0.12171 0.00000 1.00000
  Ce3 Ce 0.87829 0.87829 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Th3 Th 0.62212 0.62212 0.00000 1.00000
  Th4 Th 0.37788 0.37788 0.00000 1.00000
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