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Ce2Pu3Sb4

Alexandria ALEX

Alex-ID: agm005684592 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Pu3Sb4
Alex-ID
agm005684592
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.25
ų
Cell a
5.9244
Å
Cell b
5.6045
Å
Cell c
8.4989
Å
α angle
118.29
°
β angle
94.61
°
γ angle
96.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu3Sb4
Ce
2.00 · 22.2%
Pu
3.00 · 33.3%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2577
eV/atom
Formation energy
-0.5440
eV/atom
Corrected total energy
-76.2494
eV
Raw total energy
-76.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.6892
Total magnetisation
7.1161
μB

Additional Information

Prototype ID

A2B3C4_1281_spg2

Decomposition

Pu4Sb3 Pu CeSb

Computed at

2023-06-28 04:59:08.168726

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: agm005684592).

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 agm005684592
data_agm005684592
_cell_length_a     5.92443
_cell_length_b     5.60448
_cell_length_c     8.49893
_cell_angle_alpha  118.29142
_cell_angle_beta   94.61317
_cell_angle_gamma  96.16693
_cell_volume       244.25021
_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 0.66142 0.03512 0.32874 1.00000
  Ce2 Ce 0.33858 0.96488 0.67126 1.00000
  Pu1 Pu 0.13236 0.58793 0.21543 1.00000
  Pu2 Pu 0.86764 0.41207 0.78457 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.40322 0.65383 0.90946 1.00000
  Sb2 Sb 0.19083 0.24719 0.42626 1.00000
  Sb3 Sb 0.59678 0.34617 0.09054 1.00000
  Sb4 Sb 0.80917 0.75281 0.57374 1.00000
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