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CeU5O12

Alexandria ALEX

Alex-ID: agm005259580 · Space group: C2/m (#12)

Basic Information

Formula
CeU5O12
Alex-ID
agm005259580
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.06
ų
Cell a
6.6483
Å
Cell b
6.6483
Å
Cell c
6.6515
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU5O12
Ce
1.00 · 5.6%
U
5.00 · 27.8%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-3.8093
eV/atom
Corrected total energy
-190.4398
eV
Raw total energy
-182.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
30.7139
Total magnetisation
10.0068
μB

Additional Information

Prototype ID

AB5C12_19_spg12

Decomposition

CeU4O10 UO2

Computed at

2022-12-12 11:52:16.463928

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: agm005259580).

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 agm005259580
data_agm005259580
_cell_length_a     6.64830
_cell_length_b     6.64830
_cell_length_c     6.65147
_cell_angle_alpha  80.41258
_cell_angle_beta   80.41258
_cell_angle_gamma  120.00201
_cell_volume       240.06004
_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 0.50000 0.50000 1.00000
  U1 U 0.83327 0.16673 0.50000 1.00000
  U2 U 0.16673 0.83327 0.50000 1.00000
  U3 U 0.66675 0.33325 0.00000 1.00000
  U4 U 0.00000 0.00000 0.00000 1.00000
  U5 U 0.33325 0.66675 0.00000 1.00000
  O1 O 0.11520 0.11520 0.62991 1.00000
  O2 O 0.70763 0.04282 0.87682 1.00000
  O3 O 0.95718 0.29237 0.12318 1.00000
  O4 O 0.37010 0.37010 0.88437 1.00000
  O5 O 0.04282 0.70763 0.87682 1.00000
  O6 O 0.54231 0.20222 0.37061 1.00000
  O7 O 0.88480 0.88480 0.37009 1.00000
  O8 O 0.45769 0.79778 0.62939 1.00000
  O9 O 0.62990 0.62990 0.11563 1.00000
  O10 O 0.29237 0.95718 0.12318 1.00000
  O11 O 0.79778 0.45769 0.62939 1.00000
  O12 O 0.20222 0.54231 0.37061 1.00000
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