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HEAS Data Platform · Materials Science Database

PuCoBiO6

Alexandria ALEX

Alex-ID: agm005083132 · Space group: P-31c (#163)

Basic Information

Formula
PuCoBiO6
Alex-ID
agm005083132
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
241.26
ų
Cell a
5.2171
Å
Cell b
5.2171
Å
Cell c
10.2350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoBiO6
Pu
2.00 · 11.1%
Co
2.00 · 11.1%
Bi
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-2.1429
eV/atom
Corrected total energy
-148.7436
eV
Raw total energy
-136.5681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2591
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

PuBi3O8 PuO3 Co3O4

Computed at

2022-08-09 08:00:07.263426

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: agm005083132).

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 agm005083132
data_agm005083132
_cell_length_a     5.21712
_cell_length_b     5.21712
_cell_length_c     10.23496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       241.25642
_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 0.66667 0.33333 0.25000 1.00000
  Pu2 Pu 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.62984 0.64895 0.14142 1.00000
  O2 O 0.01911 0.37016 0.14142 1.00000
  O3 O 0.37016 0.01911 0.64142 1.00000
  O4 O 0.98089 0.62984 0.85858 1.00000
  O5 O 0.35105 0.37016 0.35858 1.00000
  O6 O 0.01911 0.64895 0.35858 1.00000
  O7 O 0.64895 0.01911 0.85858 1.00000
  O8 O 0.62984 0.98089 0.35858 1.00000
  O9 O 0.98089 0.35105 0.64142 1.00000
  O10 O 0.35105 0.98089 0.14142 1.00000
  O11 O 0.64895 0.62984 0.64142 1.00000
  O12 O 0.37016 0.35105 0.85858 1.00000
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