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Ce14PuTh

Alexandria ALEX

Alex-ID: agm005806528 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce14PuTh
Alex-ID
agm005806528
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
421.91
ų
Cell a
6.6874
Å
Cell b
6.6874
Å
Cell c
9.4343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce14PuTh
Ce
14.00 · 87.5%
Pu
1.00 · 6.3%
Th
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-104.5571
eV
Raw total energy
-104.5571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
36.1679
Total magnetisation
4.7739
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce3Th Ce Ce6Pu

Computed at

2023-07-18 18:29:48.144461

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: agm005806528).

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 agm005806528
data_agm005806528
_cell_length_a     6.68739
_cell_length_b     6.68739
_cell_length_c     9.43435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.02439
_cell_volume       421.91465
_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 0.37476 0.62524 0.50000 1.00000
  Ce2 Ce 0.87528 0.12472 0.50000 1.00000
  Ce3 Ce 0.87514 0.62506 0.00000 1.00000
  Ce4 Ce 0.87493 0.62486 0.50000 1.00000
  Ce5 Ce 0.37494 0.12486 0.00000 1.00000
  Ce6 Ce 0.37514 0.12507 0.50000 1.00000
  Ce7 Ce 0.62685 0.87687 0.74821 1.00000
  Ce8 Ce 0.62685 0.87687 0.25179 1.00000
  Ce9 Ce 0.12313 0.37315 0.74821 1.00000
  Ce10 Ce 0.12313 0.37315 0.25179 1.00000
  Ce11 Ce 0.12337 0.87663 0.74828 1.00000
  Ce12 Ce 0.12337 0.87663 0.25172 1.00000
  Ce13 Ce 0.62659 0.37341 0.74794 1.00000
  Ce14 Ce 0.62659 0.37341 0.25206 1.00000
  Pu1 Pu 0.87470 0.12530 0.00000 1.00000
  Th1 Th 0.37523 0.62477 0.00000 1.00000
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