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PrPu(FeCo2)8

Alexandria ALEX

Alex-ID: agm010798360 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrPu(FeCo2)8
Alex-ID
agm010798360
Elements
4
Sites
26
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.03
ų
Cell a
6.3549
Å
Cell b
6.3549
Å
Cell c
11.8383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu(FeCo2)8
Pr
1.00 · 3.8%
Pu
1.00 · 3.8%
Fe
8.00 · 30.8%
Co
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-200.7311
eV
Raw total energy
-200.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
44.9107
Total magnetisation
49.2523
μB

Additional Information

Prototype ID

ABC8D16_2_spg65

Decomposition

Pr2Fe2Co15 PuCo3 Fe4Co3 Pr2FeCo16

Computed at

2024-05-29 05:32:57.108774

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: agm010798360).

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 agm010798360
data_agm010798360
_cell_length_a     6.35494
_cell_length_b     6.35494
_cell_length_c     11.83833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.67606
_cell_volume       328.03099
_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 0.50000 0.50000 0.49998 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.67999 0.32001 0.31899 1.00000
  Fe2 Fe 0.17742 0.82257 0.82358 1.00000
  Fe3 Fe 0.32001 0.67999 0.31899 1.00000
  Fe4 Fe 0.82257 0.17742 0.82358 1.00000
  Fe5 Fe 0.17733 0.82267 0.17639 1.00000
  Fe6 Fe 0.67992 0.32008 0.68093 1.00000
  Fe7 Fe 0.82267 0.17733 0.17639 1.00000
  Fe8 Fe 0.32008 0.67992 0.68093 1.00000
  Co1 Co 0.61246 0.38754 0.11197 1.00000
  Co2 Co 0.11528 0.88472 0.61603 1.00000
  Co3 Co 0.88470 0.11530 0.38397 1.00000
  Co4 Co 0.38749 0.61251 0.88799 1.00000
  Co5 Co 0.11530 0.88470 0.38397 1.00000
  Co6 Co 0.61251 0.38749 0.88799 1.00000
  Co7 Co 0.38754 0.61246 0.11197 1.00000
  Co8 Co 0.88472 0.11528 0.61603 1.00000
  Co9 Co 0.75021 0.75021 0.24858 1.00000
  Co10 Co 0.24981 0.24981 0.75144 1.00000
  Co11 Co 0.24979 0.24979 0.24858 1.00000
  Co12 Co 0.75019 0.75019 0.75144 1.00000
  Co13 Co 0.50000 0.00000 0.50000 1.00000
  Co14 Co 0.00000 0.50000 0.00000 1.00000
  Co15 Co 0.00000 0.50000 0.50000 1.00000
  Co16 Co 0.50000 0.00000 0.00000 1.00000
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