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Ce3UMn5

Alexandria ALEX

Alex-ID: agm072736644 · Space group: P1 (#1)

Basic Information

Formula
Ce3UMn5
Alex-ID
agm072736644
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.51
ų
Cell a
4.7310
Å
Cell b
6.1652
Å
Cell c
5.9933
Å
α angle
91.09
°
β angle
110.23
°
γ angle
93.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3UMn5
Ce
3.00 · 33.3%
U
1.00 · 11.1%
Mn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
0.1515
eV/atom
Corrected total energy
-73.5742
eV
Raw total energy
-73.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.8202
Total magnetisation
3.8588
μB

Additional Information

Prototype ID

AB3C5_1072_spg1

Decomposition

Ce Ce2UMn3 Mn

Computed at

2024-09-26 00:55:07.721867

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: agm072736644).

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 agm072736644
data_agm072736644
_cell_length_a     4.73099
_cell_length_b     6.16518
_cell_length_c     5.99331
_cell_angle_alpha  91.08941
_cell_angle_beta   110.22993
_cell_angle_gamma  93.78299
_cell_volume       163.50504
_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 0.47616 0.55782 0.16408 1.00000
  Ce2 Ce 0.32539 0.37335 0.60402 1.00000
  Ce3 Ce 0.03579 0.87672 0.33759 1.00000
  U1 U 0.95240 0.12551 0.83778 1.00000
  Mn1 Mn 0.41261 0.04643 0.01924 1.00000
  Mn2 Mn 0.40618 0.86195 0.67219 1.00000
  Mn3 Mn 0.64906 0.15097 0.46377 1.00000
  Mn4 Mn 0.82745 0.35862 0.10920 1.00000
  Mn5 Mn 0.91427 0.64886 0.79168 1.00000
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