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Ce4ThO10

Alexandria ALEX

Alex-ID: agm005995210 · Space group: I4/m (#87)

Basic Information

Formula
Ce4ThO10
Alex-ID
agm005995210
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
207.53
ų
Cell a
5.4959
Å
Cell b
6.7314
Å
Cell c
6.7314
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ThO10
Ce
4.00 · 26.7%
Th
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-4.0134
eV/atom
Corrected total energy
-140.9405
eV
Raw total energy
-133.9176
eV

Electronic Structure

Indirect band gap
1.8759
eV
Direct band gap
1.8891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

CeO2 ThO2

Computed at

2023-08-08 09:48:26.708368

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: agm005995210).

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 agm005995210
data_agm005995210
_cell_length_a     5.49593
_cell_length_b     6.73141
_cell_length_c     6.73141
_cell_angle_alpha  80.40679
_cell_angle_beta   65.90629
_cell_angle_gamma  65.90630
_cell_volume       207.52902
_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 0.40047 0.79836 0.40070 1.00000
  Ce2 Ce 0.80117 0.59930 0.79836 1.00000
  Ce3 Ce 0.19883 0.40070 0.20164 1.00000
  Ce4 Ce 0.59953 0.20164 0.59930 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.64716 0.30285 0.89803 1.00000
  O3 O 0.04999 0.10197 0.30285 1.00000
  O4 O 0.45480 0.89803 0.69715 1.00000
  O5 O 0.84804 0.69715 0.10197 1.00000
  O6 O 0.35284 0.69715 0.10197 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15196 0.30285 0.89803 1.00000
  O9 O 0.54520 0.10197 0.30285 1.00000
  O10 O 0.95001 0.89803 0.69715 1.00000
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