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Pu8GeSb6

Alexandria ALEX

Alex-ID: agm072780263 · Space group: R-3 (#148)

Basic Information

Formula
Pu8GeSb6
Alex-ID
agm072780263
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
456.23
ų
Cell a
8.1689
Å
Cell b
8.1689
Å
Cell c
8.1689
Å
α angle
68.72
°
β angle
68.72
°
γ angle
68.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8GeSb6
Pu
8.00 · 53.3%
Ge
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.4758
eV/atom
Corrected total energy
-151.1434
eV
Raw total energy
-151.1434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
75.9106
Total magnetisation
42.2496
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pu4Sb3 PuGe3 PuSb2

Computed at

2024-10-06 09:40:13.002961

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: agm072780263).

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 agm072780263
data_agm072780263
_cell_length_a     8.16894
_cell_length_b     8.16894
_cell_length_c     8.16894
_cell_angle_alpha  68.71887
_cell_angle_beta   68.71887
_cell_angle_gamma  68.71887
_cell_volume       456.22617
_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 0.33937 0.33937 0.33937 1.00000
  Pu2 Pu 0.66063 0.66063 0.66063 1.00000
  Pu3 Pu 0.80738 0.09044 0.34539 1.00000
  Pu4 Pu 0.34539 0.80738 0.09044 1.00000
  Pu5 Pu 0.09044 0.34539 0.80738 1.00000
  Pu6 Pu 0.19262 0.90956 0.65461 1.00000
  Pu7 Pu 0.65461 0.19262 0.90956 1.00000
  Pu8 Pu 0.90956 0.65461 0.19262 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.07170 0.70609 0.47558 1.00000
  Sb2 Sb 0.47558 0.07170 0.70609 1.00000
  Sb3 Sb 0.70609 0.47558 0.07170 1.00000
  Sb4 Sb 0.92830 0.29391 0.52442 1.00000
  Sb5 Sb 0.52442 0.92830 0.29391 1.00000
  Sb6 Sb 0.29391 0.52442 0.92830 1.00000
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