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Pr3(PuCo2)2

Alexandria ALEX

Alex-ID: agm005669222 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(PuCo2)2
Alex-ID
agm005669222
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.00
ų
Cell a
4.0261
Å
Cell b
5.9748
Å
Cell c
8.8229
Å
α angle
101.87
°
β angle
90.00
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(PuCo2)2
Pr
3.00 · 33.3%
Pu
2.00 · 22.2%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.0593
eV/atom
Corrected total energy
-72.0447
eV
Raw total energy
-72.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.0155
Total magnetisation
8.3664
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

PuCo2 Pr

Computed at

2023-06-26 22:09:25.343511

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: agm005669222).

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 agm005669222
data_agm005669222
_cell_length_a     4.02614
_cell_length_b     5.97476
_cell_length_c     8.82288
_cell_angle_alpha  101.86764
_cell_angle_beta   89.99989
_cell_angle_gamma  109.69043
_cell_volume       195.00158
_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
  Pr1 Pr 0.37809 0.75616 0.61447 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62191 0.24384 0.38553 1.00000
  Pu1 Pu 0.32049 0.64098 0.21455 1.00000
  Pu2 Pu 0.67951 0.35902 0.78545 1.00000
  Co1 Co 0.71793 0.43586 0.08588 1.00000
  Co2 Co 0.08490 0.16981 0.63764 1.00000
  Co3 Co 0.91510 0.83019 0.36236 1.00000
  Co4 Co 0.28207 0.56414 0.91412 1.00000
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