Navigation

HEAS Data Platform · Materials Science Database

Pu3CoPd2

Alexandria ALEX

Alex-ID: agm033796923 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3CoPd2
Alex-ID
agm033796923
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
122.51
ų
Cell a
4.9285
Å
Cell b
3.3783
Å
Cell c
7.7562
Å
α angle
90.00
°
β angle
108.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3CoPd2
Pu
3.00 · 50.0%
Co
1.00 · 16.7%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-61.9060
eV
Raw total energy
-61.9060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
23.7716
Total magnetisation
15.7251
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

PuCo2 Pu PuPd

Computed at

2025-04-13 18:29:49

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: agm033796923).

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 agm033796923
data_agm033796923
_cell_length_a     4.92854
_cell_length_b     3.37827
_cell_length_c     7.75617
_cell_angle_alpha  90.00000
_cell_angle_beta   108.44348
_cell_angle_gamma  90.00000
_cell_volume       122.50647
_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 0.00000 0.50000 1.00000
  Pu2 Pu 0.14894 0.00000 0.80078 1.00000
  Pu3 Pu 0.85106 0.00000 0.19922 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.32234 0.50000 0.14107 1.00000
  Pd2 Pd 0.67766 0.50000 0.85893 1.00000
Get direct link