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Ce2Pu5Mn2

Alexandria ALEX

Alex-ID: agm009851811 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu5Mn2
Alex-ID
agm009851811
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.97
ų
Cell a
3.9500
Å
Cell b
6.9031
Å
Cell c
7.6502
Å
α angle
107.13
°
β angle
104.87
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu5Mn2
Ce
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-100.6570
eV
Raw total energy
-100.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.4034
Total magnetisation
-14.7109
μB

Additional Information

Prototype ID

A2B2C5_1923_spg12

Decomposition

Ce6Pu Pu Mn

Computed at

2024-03-29 12:19:41

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: agm009851811).

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 agm009851811
data_agm009851811
_cell_length_a     3.95004
_cell_length_b     6.90311
_cell_length_c     7.65019
_cell_angle_alpha  107.12958
_cell_angle_beta   104.87389
_cell_angle_gamma  90.18749
_cell_volume       191.96540
_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 0.88179 0.30726 0.76790 1.00000
  Ce2 Ce 0.11821 0.69274 0.23210 1.00000
  Pu1 Pu 0.45789 0.75923 0.91799 1.00000
  Pu2 Pu 0.54211 0.24077 0.08201 1.00000
  Pu3 Pu 0.21595 0.27789 0.43334 1.00000
  Pu4 Pu 0.78405 0.72211 0.56666 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.31982 0.99320 0.64132 1.00000
  Mn2 Mn 0.68018 0.00680 0.35868 1.00000
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