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SrPuBi6

Alexandria ALEX

Alex-ID: agm005776546 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrPuBi6
Alex-ID
agm005776546
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.07
ų
Cell a
5.0101
Å
Cell b
5.0101
Å
Cell c
10.0022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPuBi6
Sr
1.00 · 12.5%
Pu
1.00 · 12.5%
Bi
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.3498
eV/atom
Corrected total energy
-42.1054
eV
Raw total energy
-42.1054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2568
Total magnetisation
5.7088
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Sr4PuBi15 SrPu4Bi15

Computed at

2023-07-25 03:17:39.168057

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: agm005776546).

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 agm005776546
data_agm005776546
_cell_length_a     5.01014
_cell_length_b     5.01014
_cell_length_c     10.00217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.06986
_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 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.25881 1.00000
  Bi4 Bi 0.50000 0.00000 0.74119 1.00000
  Bi5 Bi 0.00000 0.50000 0.25881 1.00000
  Bi6 Bi 0.00000 0.50000 0.74119 1.00000
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