Navigation

HEAS Data Platform · Materials Science Database

Pu3Bi2O

Alexandria ALEX

Alex-ID: agm003432016 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3Bi2O
Alex-ID
agm003432016
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
318.68
ų
Cell a
6.3116
Å
Cell b
7.2140
Å
Cell c
7.2140
Å
α angle
104.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Bi2O
Pu
6.00 · 50.0%
Bi
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-1.1261
eV/atom
Corrected total energy
-124.9450
eV
Raw total energy
-123.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
49.6250
Total magnetisation
33.3627
μB

Additional Information

Prototype ID

AB2C3_1290_spg63

Decomposition

Pu2BiO2 Pu4Bi3

Computed at

2022-02-13 23:04:22.955564

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: agm003432016).

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 agm003432016
data_agm003432016
_cell_length_a     6.31155
_cell_length_b     7.21396
_cell_length_c     7.21396
_cell_angle_alpha  104.01573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.68265
_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 0.00000 0.15084 0.84916 1.00000
  Pu2 Pu 0.50000 0.15084 0.84916 1.00000
  Pu3 Pu 0.25000 0.65913 0.65913 1.00000
  Pu4 Pu 0.75000 0.34087 0.34087 1.00000
  Pu5 Pu 0.50000 0.84916 0.15084 1.00000
  Pu6 Pu 0.00000 0.84916 0.15084 1.00000
  Bi1 Bi 0.75000 0.53441 0.82666 1.00000
  Bi2 Bi 0.25000 0.17334 0.46559 1.00000
  Bi3 Bi 0.25000 0.46559 0.17334 1.00000
  Bi4 Bi 0.75000 0.82666 0.53441 1.00000
  O1 O 0.25000 0.91831 0.91831 1.00000
  O2 O 0.75000 0.08169 0.08169 1.00000
Get direct link