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Pu3CoPt5

Alexandria ALEX

Alex-ID: agm072295802 · Space group: P1 (#1)

Basic Information

Formula
Pu3CoPt5
Alex-ID
agm072295802
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.97
ų
Cell a
5.5038
Å
Cell b
5.6259
Å
Cell c
5.7941
Å
α angle
101.40
°
β angle
99.24
°
γ angle
92.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3CoPt5
Pu
3.00 · 33.3%
Co
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.5733
eV/atom
Corrected total energy
-85.7196
eV
Raw total energy
-85.7196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
26.7423
Total magnetisation
14.0066
μB

Additional Information

Prototype ID

AB3C5_964_spg38

Decomposition

PuPt2 Co PuPt

Computed at

2024-09-24 06:23:19.724543

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: agm072295802).

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 agm072295802
data_agm072295802
_cell_length_a     5.50379
_cell_length_b     5.62593
_cell_length_c     5.79408
_cell_angle_alpha  101.39981
_cell_angle_beta   99.23751
_cell_angle_gamma  92.84499
_cell_volume       172.97231
_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 0.63044 0.99831 0.87815 1.00000
  Pu2 Pu 0.66932 0.58843 0.25701 1.00000
  Pu3 Pu 0.23613 0.46856 0.61562 1.00000
  Co1 Co 0.89995 0.12857 0.32306 1.00000
  Pt1 Pt 0.12659 0.78360 0.08226 1.00000
  Pt2 Pt 0.47585 0.07850 0.39377 1.00000
  Pt3 Pt 0.16200 0.29860 0.06317 1.00000
  Pt4 Pt 0.09208 0.93573 0.64663 1.00000
  Pt5 Pt 0.75961 0.46946 0.74925 1.00000
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