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Ce3Th2O9

Alexandria ALEX

Alex-ID: agm005229668 · Space group: Cm (#8)

Basic Information

Formula
Ce3Th2O9
Alex-ID
agm005229668
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
217.08
ų
Cell a
6.8583
Å
Cell b
6.8583
Å
Cell c
9.6767
Å
α angle
61.79
°
β angle
61.79
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th2O9
Ce
3.00 · 21.4%
Th
2.00 · 14.3%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-4.0754
eV/atom
Corrected total energy
-134.3255
eV
Raw total energy
-128.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
11.5649
Total magnetisation
2.0334
μB

Additional Information

Prototype ID

A2B3C9_142_spg8

Decomposition

Ce2O3 Ce7O12 ThO2

Computed at

2023-05-06 20:40:02.444565

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: agm005229668).

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 agm005229668
data_agm005229668
_cell_length_a     6.85830
_cell_length_b     6.85830
_cell_length_c     9.67668
_cell_angle_alpha  61.78573
_cell_angle_beta   61.78573
_cell_angle_gamma  33.25204
_cell_volume       217.07853
_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 0.99044 0.99044 0.01323 1.00000
  Ce2 Ce 0.81572 0.81572 0.79613 1.00000
  Ce3 Ce 0.60287 0.60287 0.58432 1.00000
  Th1 Th 0.39355 0.39355 0.40928 1.00000
  Th2 Th 0.19527 0.19527 0.19420 1.00000
  O1 O 0.18740 0.18740 0.94230 1.00000
  O2 O 0.40697 0.40697 0.64818 1.00000
  O3 O 0.78623 0.78623 0.57269 1.00000
  O4 O 0.01404 0.01404 0.75876 1.00000
  O5 O 0.20427 0.20427 0.43487 1.00000
  O6 O 0.98910 0.98910 0.26388 1.00000
  O7 O 0.59746 0.59746 0.34476 1.00000
  O8 O 0.79546 0.79546 0.04920 1.00000
  O9 O 0.40721 0.40721 0.13462 1.00000
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