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PuNpBiO2

Alexandria ALEX

Alex-ID: agm048640109 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
PuNpBiO2
Alex-ID
agm048640109
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
101.81
ų
Cell a
7.1521
Å
Cell b
7.1521
Å
Cell c
7.1521
Å
α angle
148.10
°
β angle
148.10
°
γ angle
45.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNpBiO2
Pu
1.00 · 20.0%
Np
1.00 · 20.0%
Bi
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-2.3425
eV/atom
Corrected total energy
-52.7824
eV
Raw total energy
-51.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
19.2917
Total magnetisation
1.6552
μB

Additional Information

Prototype ID

ABCD2_219_spg1

Decomposition

Np2BiO2 Pu2BiO2

Computed at

2025-04-15 20:44:43

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: agm048640109).

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 agm048640109
data_agm048640109
_cell_length_a     7.15211
_cell_length_b     7.15211
_cell_length_c     7.15211
_cell_angle_alpha  148.10235
_cell_angle_beta   148.10235
_cell_angle_gamma  45.73430
_cell_volume       101.80775
_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 0.84522 0.84522 0.00000 1.00000
  Np1 Np 0.16114 0.16114 0.00000 1.00000
  Bi1 Bi 0.50080 0.50080 0.00000 1.00000
  O1 O 0.24578 0.74578 0.50000 1.00000
  O2 O 0.74578 0.24578 0.50000 1.00000
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