Navigation

HEAS Data Platform · Materials Science Database

CeUMn2O8

Alexandria ALEX

Alex-ID: agm004889712 · Space group: I-4 (#82)

Basic Information

Formula
CeUMn2O8
Alex-ID
agm004889712
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
150.83
ų
Cell a
5.2594
Å
Cell b
5.2594
Å
Cell c
6.6003
Å
α angle
113.48
°
β angle
113.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeUMn2O8
Ce
1.00 · 8.3%
U
1.00 · 8.3%
Mn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-2.8638
eV/atom
Corrected total energy
-109.5929
eV
Raw total energy
-100.6129
eV

Electronic Structure

Indirect band gap
0.5168
eV
Direct band gap
0.5227
eV
DOS at Fermi level
-0.1615
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Mn2O3 CeO2 UO3

Computed at

2023-01-04 10:45:51.693521

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: agm004889712).

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 agm004889712
data_agm004889712
_cell_length_a     5.25937
_cell_length_b     5.25937
_cell_length_c     6.60032
_cell_angle_alpha  113.47930
_cell_angle_beta   113.47930
_cell_angle_gamma  90.00000
_cell_volume       150.83174
_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 0.75000 0.25000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  O1 O 0.75566 0.84664 0.12866 1.00000
  O2 O 0.37301 0.28202 0.12866 1.00000
  O3 O 0.60911 0.65589 0.65125 1.00000
  O4 O 0.04214 0.99535 0.65125 1.00000
  O5 O 0.00465 0.39089 0.34875 1.00000
  O6 O 0.34411 0.95786 0.34875 1.00000
  O7 O 0.15336 0.62699 0.87134 1.00000
  O8 O 0.71798 0.24434 0.87134 1.00000
Get direct link