Navigation

HEAS Data Platform · Materials Science Database

Ce13Pu

Alexandria ALEX

Alex-ID: agm014631056 · Space group: P-1 (#2)

Basic Information

Formula
Ce13Pu
Alex-ID
agm014631056
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.96
ų
Cell a
5.7482
Å
Cell b
9.3770
Å
Cell c
7.4350
Å
α angle
89.99
°
β angle
97.67
°
γ angle
114.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce13Pu
Ce
13.00 · 92.9%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-91.3385
eV
Raw total energy
-91.3385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.0584
Total magnetisation
4.3835
μB

Additional Information

Prototype ID

AB13_13_spg2

Decomposition

Ce6Pu Ce

Computed at

2024-08-26 00:43:26.616894

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: agm014631056).

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 agm014631056
data_agm014631056
_cell_length_a     5.74822
_cell_length_b     9.37697
_cell_length_c     7.43495
_cell_angle_alpha  89.98758
_cell_angle_beta   97.67463
_cell_angle_gamma  114.07351
_cell_volume       361.96435
_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 0.91016 0.69598 0.03751 1.00000
  Ce2 Ce 0.33724 0.55399 0.17889 1.00000
  Ce3 Ce 0.76817 0.90986 0.32203 1.00000
  Ce4 Ce 0.05367 0.48298 0.74853 1.00000
  Ce5 Ce 0.76852 0.41173 0.32222 1.00000
  Ce6 Ce 0.05490 0.98156 0.74987 1.00000
  Ce7 Ce 0.48190 0.83951 0.89122 1.00000
  Ce8 Ce 0.62361 0.12382 0.60649 1.00000
  Ce9 Ce 0.91123 0.19656 0.03503 1.00000
  Ce10 Ce 0.62544 0.62598 0.60641 1.00000
  Ce11 Ce 0.33990 0.05294 0.17989 1.00000
  Ce12 Ce 0.48236 0.33939 0.89336 1.00000
  Ce13 Ce 0.19608 0.26782 0.46438 1.00000
  Pu1 Pu 0.19683 0.76788 0.46418 1.00000
Get direct link