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Sr2PuBi3

Alexandria ALEX

Alex-ID: agm003431908 · Space group: Immm (#71)

Basic Information

Formula
Sr2PuBi3
Alex-ID
agm003431908
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
224.69
ų
Cell a
4.6469
Å
Cell b
6.6347
Å
Cell c
8.3376
Å
α angle
113.45
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PuBi3
Sr
2.00 · 33.3%
Pu
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.5501
eV/atom
Corrected total energy
-32.6542
eV
Raw total energy
-32.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.6685
Total magnetisation
4.1605
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PuBi Sr11Bi10 PuBi2

Computed at

2022-02-14 21:03:33.250103

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: agm003431908).

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 agm003431908
data_agm003431908
_cell_length_a     4.64690
_cell_length_b     6.63474
_cell_length_c     8.33755
_cell_angle_alpha  113.44589
_cell_angle_beta   106.18102
_cell_angle_gamma  90.00000
_cell_volume       224.68861
_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 0.67519 0.17518 0.35037 1.00000
  Sr2 Sr 0.32481 0.82482 0.64963 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.35239 0.35239 0.70477 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.64761 0.64761 0.29523 1.00000
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