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Pu5Sb8Pb

Alexandria ALEX

Alex-ID: agm027077259 · Space group: P1 (#1)

Basic Information

Formula
Pu5Sb8Pb
Alex-ID
agm027077259
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
400.82
ų
Cell a
8.0340
Å
Cell b
8.0201
Å
Cell c
9.2484
Å
α angle
54.95
°
β angle
55.27
°
γ angle
70.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Sb8Pb
Pu
5.00 · 35.7%
Sb
8.00 · 57.1%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.4119
eV/atom
Corrected total energy
-114.1135
eV
Raw total energy
-114.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
51.3221
Total magnetisation
-4.8097
μB

Additional Information

Prototype ID

AB5C8_112_spg119

Decomposition

PuSb2 Pu4Sb3 Pb

Computed at

2024-09-13 12:56:39.012888

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: agm027077259).

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 agm027077259
data_agm027077259
_cell_length_a     8.03398
_cell_length_b     8.02008
_cell_length_c     9.24845
_cell_angle_alpha  54.94750
_cell_angle_beta   55.26990
_cell_angle_gamma  69.99908
_cell_volume       400.81883
_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 0.98683 0.23728 0.62632 1.00000
  Pu2 Pu 0.14985 0.62205 0.98866 1.00000
  Pu3 Pu 0.23500 0.98646 0.15458 1.00000
  Pu4 Pu 0.49953 0.50146 0.49789 1.00000
  Pu5 Pu 0.62741 0.15393 0.23322 1.00000
  Sb1 Sb 0.86399 0.72417 0.35947 1.00000
  Sb2 Sb 0.05163 0.36339 0.86099 1.00000
  Sb3 Sb 0.24166 0.87780 0.53753 1.00000
  Sb4 Sb 0.34775 0.53648 0.23831 1.00000
  Sb5 Sb 0.53715 0.34846 0.87394 1.00000
  Sb6 Sb 0.35789 0.04961 0.72984 1.00000
  Sb7 Sb 0.72630 0.86235 0.04948 1.00000
  Sb8 Sb 0.87472 0.23530 0.35293 1.00000
  Pb1 Pb 0.75011 0.75121 0.74684 1.00000
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