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PuCo2Pt3

Alexandria ALEX

Alex-ID: agm039796399 · Space group: Cmmm (#65)

Basic Information

Formula
PuCo2Pt3
Alex-ID
agm039796399
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.40
ų
Cell a
5.3301
Å
Cell b
5.3301
Å
Cell c
4.3365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCo2Pt3
Pu
1.00 · 16.7%
Co
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-48.7111
eV
Raw total energy
-48.7111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.6488
Total magnetisation
8.2637
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

PuPt3 Co3Pt PuPt2

Computed at

2024-09-13 13:13:00.161776

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: agm039796399).

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 agm039796399
data_agm039796399
_cell_length_a     5.33007
_cell_length_b     5.33007
_cell_length_c     4.33645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.41894
_cell_volume       100.39768
_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 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.82393 0.17607 0.00000 1.00000
  Pt3 Pt 0.17607 0.82393 0.00000 1.00000
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