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PuCoPt

Alexandria ALEX

Alex-ID: agm005696010 · Space group: Imma (#74)

Basic Information

Formula
PuCoPt
Alex-ID
agm005696010
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.34
ų
Cell a
5.1729
Å
Cell b
5.2572
Å
Cell c
5.2572
Å
α angle
61.95
°
β angle
60.53
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoPt
Pu
2.00 · 33.3%
Co
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.5001
eV/atom
Corrected total energy
-58.0878
eV
Raw total energy
-58.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.1407
Total magnetisation
8.1917
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Co PuPt

Computed at

2023-06-17 05:56:01.523652

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: agm005696010).

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 agm005696010
data_agm005696010
_cell_length_a     5.17286
_cell_length_b     5.25723
_cell_length_c     5.25723
_cell_angle_alpha  61.95261
_cell_angle_beta   60.52949
_cell_angle_gamma  60.52948
_cell_volume       103.33943
_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 0.87814 0.37186 0.37186 1.00000
  Pu2 Pu 0.12186 0.62814 0.62814 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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