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Ce3Pu5Sb8

Alexandria ALEX

Alex-ID: agm008947784 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Pu5Sb8
Alex-ID
agm008947784
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
500.29
ų
Cell a
8.8946
Å
Cell b
8.8946
Å
Cell c
8.8946
Å
α angle
60.24
°
β angle
60.24
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu5Sb8
Ce
3.00 · 18.8%
Pu
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.7613
eV/atom
Corrected total energy
-134.6219
eV
Raw total energy
-134.6219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
83.8677
Total magnetisation
17.5162
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

CePuSb2 PuSb2 Pu4Sb3

Computed at

2024-05-03 11:35:13.369513

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: agm008947784).

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 agm008947784
data_agm008947784
_cell_length_a     8.89456
_cell_length_b     8.89456
_cell_length_c     8.89456
_cell_angle_alpha  60.24067
_cell_angle_beta   60.24067
_cell_angle_gamma  60.24067
_cell_volume       500.28586
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Pu5 Pu 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24949 0.24949 0.74844 1.00000
  Sb2 Sb 0.74844 0.24949 0.24949 1.00000
  Sb3 Sb 0.24949 0.74844 0.24949 1.00000
  Sb4 Sb 0.74898 0.74898 0.74898 1.00000
  Sb5 Sb 0.75051 0.75051 0.25156 1.00000
  Sb6 Sb 0.25156 0.75051 0.75051 1.00000
  Sb7 Sb 0.75051 0.25156 0.75051 1.00000
  Sb8 Sb 0.25102 0.25102 0.25102 1.00000
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