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Ce4PuSb5

Alexandria ALEX

Alex-ID: agm003653232 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce4PuSb5
Alex-ID
agm003653232
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.45
ų
Cell a
4.4874
Å
Cell b
4.4874
Å
Cell c
16.1786
Å
α angle
97.97
°
β angle
97.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PuSb5
Ce
4.00 · 40.0%
Pu
1.00 · 10.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.9487
eV/atom
Corrected total energy
-68.1665
eV
Raw total energy
-68.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.0692
Total magnetisation
-2.3961
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Ce2PuSb3 CeSb

Computed at

2023-03-26 18:08:19.132452

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: agm003653232).

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 agm003653232
data_agm003653232
_cell_length_a     4.48735
_cell_length_b     4.48735
_cell_length_c     16.17856
_cell_angle_alpha  97.97159
_cell_angle_beta   97.97159
_cell_angle_gamma  90.00000
_cell_volume       319.44979
_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 0.40051 0.40051 0.80102 1.00000
  Ce2 Ce 0.80024 0.80024 0.60047 1.00000
  Ce3 Ce 0.19976 0.19976 0.39953 1.00000
  Ce4 Ce 0.59949 0.59949 0.19898 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.09978 0.09978 0.19956 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.90022 0.90022 0.80044 1.00000
  Sb4 Sb 0.30009 0.30009 0.60019 1.00000
  Sb5 Sb 0.69991 0.69991 0.39981 1.00000
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