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Pu8Sb6Se

Alexandria ALEX

Alex-ID: agm072814941 · Space group: R-3 (#148)

Basic Information

Formula
Pu8Sb6Se
Alex-ID
agm072814941
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
460.22
ų
Cell a
8.1794
Å
Cell b
8.1794
Å
Cell c
8.1794
Å
α angle
69.03
°
β angle
69.03
°
γ angle
69.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Sb6Se
Pu
8.00 · 53.3%
Sb
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.5929
eV/atom
Corrected total energy
-151.7744
eV
Raw total energy
-151.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
97.0520
Total magnetisation
22.4194
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

PuSb2 Pu4Sb3 PuSe

Computed at

2024-10-07 08:04:36.344259

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: agm072814941).

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 agm072814941
data_agm072814941
_cell_length_a     8.17936
_cell_length_b     8.17936
_cell_length_c     8.17936
_cell_angle_alpha  69.02534
_cell_angle_beta   69.02534
_cell_angle_gamma  69.02534
_cell_volume       460.22490
_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 0.66605 0.66605 0.66605 1.00000
  Pu2 Pu 0.33395 0.33395 0.33395 1.00000
  Pu3 Pu 0.18223 0.65183 0.91085 1.00000
  Pu4 Pu 0.65183 0.91085 0.18223 1.00000
  Pu5 Pu 0.91085 0.18223 0.65183 1.00000
  Pu6 Pu 0.81777 0.34817 0.08915 1.00000
  Pu7 Pu 0.34817 0.08915 0.81777 1.00000
  Pu8 Pu 0.08915 0.81777 0.34817 1.00000
  Sb1 Sb 0.92234 0.53029 0.30275 1.00000
  Sb2 Sb 0.53029 0.30275 0.92234 1.00000
  Sb3 Sb 0.30275 0.92234 0.53029 1.00000
  Sb4 Sb 0.07766 0.46971 0.69725 1.00000
  Sb5 Sb 0.46971 0.69725 0.07766 1.00000
  Sb6 Sb 0.69725 0.07766 0.46971 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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