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Pu6BiSb5

Alexandria ALEX

Alex-ID: agm003678074 · Space group: C2/m (#12)

Basic Information

Formula
Pu6BiSb5
Alex-ID
agm003678074
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.68
ų
Cell a
7.6971
Å
Cell b
7.6971
Å
Cell c
7.7017
Å
α angle
60.02
°
β angle
80.42
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6BiSb5
Pu
6.00 · 50.0%
Bi
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.5287
eV/atom
Corrected total energy
-116.8288
eV
Raw total energy
-116.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
82.0784
Total magnetisation
10.5212
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pu4Sb3 PuBiSb PuSb2

Computed at

2022-04-10 03:03:19.599478

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: agm003678074).

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 agm003678074
data_agm003678074
_cell_length_a     7.69715
_cell_length_b     7.69711
_cell_length_c     7.70173
_cell_angle_alpha  60.01986
_cell_angle_beta   80.42015
_cell_angle_gamma  70.54636
_cell_volume       372.67819
_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 0.74634 0.08496 0.33792 1.00000
  Pu2 Pu 0.25366 0.57712 0.33792 1.00000
  Pu3 Pu 0.25110 0.25471 0.00000 1.00000
  Pu4 Pu 0.74890 0.74529 1.00000 1.00000
  Pu5 Pu 0.74634 0.42288 0.66208 1.00000
  Pu6 Pu 0.25366 0.91504 0.66208 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.16434 0.67132 1.00000
  Sb2 Sb 1.00000 0.33257 0.33487 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66743 0.66513 1.00000
  Sb5 Sb 0.50000 0.83566 0.32868 1.00000
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