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PuBi3Sb5

Alexandria ALEX

Alex-ID: agm072747516 · Space group: Cm (#8)

Basic Information

Formula
PuBi3Sb5
Alex-ID
agm072747516
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.79
ų
Cell a
4.4870
Å
Cell b
6.0246
Å
Cell c
12.2625
Å
α angle
66.50
°
β angle
68.27
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBi3Sb5
Pu
1.00 · 11.1%
Bi
3.00 · 33.3%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-47.2081
eV
Raw total energy
-47.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.0453
Total magnetisation
5.6130
μB

Additional Information

Prototype ID

AB3C5_1074_spg8

Decomposition

BiSb PuSb2

Computed at

2024-09-24 21:59:41.672391

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: agm072747516).

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 agm072747516
data_agm072747516
_cell_length_a     4.48698
_cell_length_b     6.02457
_cell_length_c     12.26246
_cell_angle_alpha  66.50250
_cell_angle_beta   68.27147
_cell_angle_gamma  67.73390
_cell_volume       271.78619
_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 0.22277 0.20813 0.00529 1.00000
  Bi1 Bi 0.04459 0.54315 0.51954 1.00000
  Bi2 Bi 0.55333 0.12175 0.72035 1.00000
  Bi3 Bi 0.37998 0.95653 0.47434 1.00000
  Sb1 Sb 0.89530 0.33195 0.27268 1.00000
  Sb2 Sb 0.78376 0.50657 0.79480 1.00000
  Sb3 Sb 0.44888 0.58127 0.09333 1.00000
  Sb4 Sb 0.00680 0.84027 0.90794 1.00000
  Sb5 Sb 0.66461 0.91039 0.21166 1.00000
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