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Ce4UO10

Alexandria ALEX

Alex-ID: agm005269798 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4UO10
Alex-ID
agm005269798
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.33
ų
Cell a
15.8440
Å
Cell b
15.8440
Å
Cell c
15.8440
Å
α angle
14.06
°
β angle
14.06
°
γ angle
14.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4UO10
Ce
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-3.9335
eV/atom
Corrected total energy
-143.6090
eV
Raw total energy
-136.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
15.0854
Total magnetisation
0.3791
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Ce3UO8 Ce7UO16

Computed at

2023-05-01 16:13:07.106281

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: agm005269798).

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 agm005269798
data_agm005269798
_cell_length_a     15.84404
_cell_length_b     15.84404
_cell_length_c     15.84404
_cell_angle_alpha  14.06074
_cell_angle_beta   14.06074
_cell_angle_gamma  14.06075
_cell_volume       204.33262
_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 0.59980 0.59980 0.59980 1.00000
  Ce2 Ce 0.19989 0.19989 0.19989 1.00000
  Ce3 Ce 0.80011 0.80011 0.80011 1.00000
  Ce4 Ce 0.40020 0.40020 0.40020 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04532 0.04532 0.04532 1.00000
  O2 O 0.85017 0.85017 0.85017 1.00000
  O3 O 0.44888 0.44888 0.44888 1.00000
  O4 O 0.65293 0.65293 0.65293 1.00000
  O5 O 0.25216 0.25216 0.25216 1.00000
  O6 O 0.34707 0.34707 0.34707 1.00000
  O7 O 0.14983 0.14983 0.14983 1.00000
  O8 O 0.74784 0.74784 0.74784 1.00000
  O9 O 0.95468 0.95468 0.95468 1.00000
  O10 O 0.55112 0.55112 0.55112 1.00000
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