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SrCe4U3O14

Alexandria ALEX

Alex-ID: agm020903656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrCe4U3O14
Alex-ID
agm020903656
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
338.60
ų
Cell a
7.7143
Å
Cell b
7.7143
Å
Cell c
7.7143
Å
α angle
61.92
°
β angle
61.92
°
γ angle
61.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe4U3O14
Sr
1.00 · 4.5%
Ce
4.00 · 18.2%
U
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-3.7500
eV/atom
Corrected total energy
-211.2054
eV
Raw total energy
-201.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8665
Total magnetisation
8.0233
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

CeU4O10 Sr5U3O12 Ce6UO12 UO2

Computed at

2025-02-07 14:25:49

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: agm020903656).

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 agm020903656
data_agm020903656
_cell_length_a     7.71433
_cell_length_b     7.71433
_cell_length_c     7.71433
_cell_angle_alpha  61.92337
_cell_angle_beta   61.92337
_cell_angle_gamma  61.92337
_cell_volume       338.59618
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62230 0.62230 0.62230 1.00000
  O2 O 0.37770 0.37770 0.37770 1.00000
  O3 O 0.34089 0.89484 0.34089 1.00000
  O4 O 0.88735 0.38160 0.88735 1.00000
  O5 O 0.34089 0.34089 0.89484 1.00000
  O6 O 0.88735 0.88735 0.38160 1.00000
  O7 O 0.38160 0.88735 0.88735 1.00000
  O8 O 0.89484 0.34089 0.34089 1.00000
  O9 O 0.65911 0.10516 0.65911 1.00000
  O10 O 0.11265 0.61840 0.11265 1.00000
  O11 O 0.65911 0.65911 0.10516 1.00000
  O12 O 0.11265 0.11265 0.61840 1.00000
  O13 O 0.61840 0.11265 0.11265 1.00000
  O14 O 0.10516 0.65911 0.65911 1.00000
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