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Pu4Bi3O4

Alexandria ALEX

Alex-ID: agm005706412 · Space group: Amm2 (#38)

Basic Information

Formula
Pu4Bi3O4
Alex-ID
agm005706412
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.06
ų
Cell a
3.8801
Å
Cell b
7.3989
Å
Cell c
8.7737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Bi3O4
Pu
4.00 · 36.4%
Bi
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-2.1848
eV/atom
Corrected total energy
-112.8363
eV
Raw total energy
-110.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
30.5810
Total magnetisation
-9.7684
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

Pu2BiO2 Bi

Computed at

2023-06-29 22:36:52.848438

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: agm005706412).

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 agm005706412
data_agm005706412
_cell_length_a     3.88005
_cell_length_b     7.39893
_cell_length_c     8.77368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.20091
_cell_volume       243.06417
_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 0.66966 0.33933 0.76054 1.00000
  Pu2 Pu 0.66966 0.33933 0.23946 1.00000
  Pu3 Pu 0.03224 0.06448 0.50000 1.00000
  Pu4 Pu 0.00341 0.00681 0.00000 1.00000
  Bi1 Bi 0.36732 0.73464 0.32557 1.00000
  Bi2 Bi 0.36732 0.73464 0.67443 1.00000
  Bi3 Bi 0.30571 0.61142 0.00000 1.00000
  O1 O 0.61863 0.23727 0.50000 1.00000
  O2 O 0.58763 0.17525 0.00000 1.00000
  O3 O 0.08845 0.17691 0.75115 1.00000
  O4 O 0.08845 0.17691 0.24885 1.00000
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