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PuCo2Pd3

Alexandria ALEX

Alex-ID: agm033159265 · Space group: Cmmm (#65)

Basic Information

Formula
PuCo2Pd3
Alex-ID
agm033159265
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.15
ų
Cell a
5.3290
Å
Cell b
5.3290
Å
Cell c
4.3601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo2Pd3
Pu
1.00 · 16.7%
Co
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-44.8447
eV
Raw total energy
-44.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.2266
Total magnetisation
8.6238
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

PuPd3 Co

Computed at

2024-09-13 13:13:11.833976

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: agm033159265).

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 agm033159265
data_agm033159265
_cell_length_a     5.32904
_cell_length_b     5.32904
_cell_length_c     4.36008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.02118
_cell_volume       100.14586
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.82546 0.17454 0.00000 1.00000
  Pd3 Pd 0.17454 0.82546 0.00000 1.00000
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