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Ce2Pm5Pu2

Alexandria ALEX

Alex-ID: agm009877832 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Pm5Pu2
Alex-ID
agm009877832
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.89
ų
Cell a
3.4996
Å
Cell b
9.5395
Å
Cell c
8.6660
Å
α angle
96.65
°
β angle
77.87
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm5Pu2
Ce
2.00 · 22.2%
Pm
5.00 · 55.6%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
0.1241
eV/atom
Corrected total energy
-63.1674
eV
Raw total energy
-63.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
20.7660
Total magnetisation
12.2486
μB

Additional Information

Prototype ID

A2B2C5_880_spg12

Decomposition

Pu Pm Ce6Pu

Computed at

2024-06-24 11:22:05.127413

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: agm009877832).

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 agm009877832
data_agm009877832
_cell_length_a     3.49961
_cell_length_b     9.53947
_cell_length_c     8.66595
_cell_angle_alpha  96.65459
_cell_angle_beta   77.86508
_cell_angle_gamma  90.34209
_cell_volume       280.88726
_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 0.78924 0.18816 0.38067 1.00000
  Ce2 Ce 0.21076 0.81184 0.61933 1.00000
  Pm1 Pm 0.51762 0.67851 0.97075 1.00000
  Pm2 Pm 0.48238 0.32149 0.02925 1.00000
  Pm3 Pm 0.83729 0.57334 0.32541 1.00000
  Pm4 Pm 0.16271 0.42666 0.67459 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.67057 0.09726 0.67272 1.00000
  Pu2 Pu 0.32943 0.90274 0.32728 1.00000
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