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SrPu(BiO4)2

Alexandria ALEX

Alex-ID: agm004889945 · Space group: Cmmm (#65)

Basic Information

Formula
SrPu(BiO4)2
Alex-ID
agm004889945
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.39
ų
Cell a
5.2499
Å
Cell b
5.2482
Å
Cell c
7.1661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu(BiO4)2
Sr
1.00 · 8.3%
Pu
1.00 · 8.3%
Bi
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.3381
eV/atom
Corrected total energy
-91.5058
eV
Raw total energy
-85.8875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.3347
Total magnetisation
1.1684
μB

Additional Information

Prototype ID

ABC2D8_556_spg2

Decomposition

SrO10 SrPuBiO6 Bi4O7 PuBi3O8

Computed at

2023-01-09 06:07:48.499481

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: agm004889945).

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 agm004889945
data_agm004889945
_cell_length_a     5.24986
_cell_length_b     5.24817
_cell_length_c     7.16608
_cell_angle_alpha  90.00019
_cell_angle_beta   89.99973
_cell_angle_gamma  88.64277
_cell_volume       197.38544
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.74537 1.00000
  Bi2 Bi 0.50000 0.50000 0.25463 1.00000
  O1 O 0.18682 0.81314 0.20646 1.00000
  O2 O 0.72597 0.72591 1.00000 1.00000
  O3 O 0.81318 0.18685 0.20646 1.00000
  O4 O 0.81318 0.18686 0.79354 1.00000
  O5 O 0.27403 0.27409 0.00000 1.00000
  O6 O 0.18682 0.81315 0.79354 1.00000
  O7 O 0.67678 0.67693 0.50000 1.00000
  O8 O 0.32322 0.32307 0.50000 1.00000
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