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Pu3Co8Os

Alexandria ALEX

Alex-ID: agm005991929 · Space group: R3m (#160)

Basic Information

Formula
Pu3Co8Os
Alex-ID
agm005991929
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
169.71
ų
Cell a
4.9116
Å
Cell b
4.9116
Å
Cell c
8.6038
Å
α angle
73.42
°
β angle
73.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co8Os
Pu
3.00 · 25.0%
Co
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.0355
eV/atom
Corrected total energy
-111.6421
eV
Raw total energy
-111.6421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.0377
Total magnetisation
3.9021
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PuCo3 PuCo2 Os

Computed at

2023-09-08 00:06:04.926057

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: agm005991929).

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 agm005991929
data_agm005991929
_cell_length_a     4.91160
_cell_length_b     4.91160
_cell_length_c     8.60379
_cell_angle_alpha  73.41532
_cell_angle_beta   73.41533
_cell_angle_gamma  60.00001
_cell_volume       169.70517
_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 0.37555 0.37555 0.87336 1.00000
  Pu2 Pu 0.99455 0.99455 0.01636 1.00000
  Pu3 Pu 0.50364 0.50364 0.48908 1.00000
  Co1 Co 0.93315 0.43611 0.19464 1.00000
  Co2 Co 0.44438 0.93826 0.67909 1.00000
  Co3 Co 0.43611 0.43611 0.19464 1.00000
  Co4 Co 0.93826 0.93826 0.67909 1.00000
  Co5 Co 0.18778 0.18778 0.43667 1.00000
  Co6 Co 0.68798 0.68798 0.93605 1.00000
  Co7 Co 0.43611 0.93315 0.19464 1.00000
  Co8 Co 0.93826 0.44438 0.67909 1.00000
  Os1 Os 0.87424 0.87424 0.37729 1.00000
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