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Ce2U2Mn3

Alexandria ALEX

Alex-ID: agm009736352 · Space group: C2/m (#12)

Basic Information

Formula
Ce2U2Mn3
Alex-ID
agm009736352
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.39
ų
Cell a
6.1165
Å
Cell b
6.1165
Å
Cell c
4.4451
Å
α angle
90.24
°
β angle
89.76
°
γ angle
128.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2U2Mn3
Ce
2.00 · 28.6%
U
2.00 · 28.6%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-61.6775
eV
Raw total energy
-61.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.7380
Total magnetisation
-0.3048
μB

Additional Information

Prototype ID

A2B2C3_208_spg12

Decomposition

Ce2UMn3 U

Computed at

2025-06-25 01:05:26

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: agm009736352).

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 agm009736352
data_agm009736352
_cell_length_a     6.11653
_cell_length_b     6.11653
_cell_length_c     4.44506
_cell_angle_alpha  90.24209
_cell_angle_beta   89.75791
_cell_angle_gamma  128.91652
_cell_volume       129.38913
_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 0.42162 0.57838 0.73773 1.00000
  Ce2 Ce 0.57838 0.42162 0.26227 1.00000
  U1 U 0.14121 0.85879 0.89774 1.00000
  U2 U 0.85879 0.14121 0.10226 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.23502 0.76498 0.32066 1.00000
  Mn3 Mn 0.76498 0.23502 0.67934 1.00000
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