Navigation

HEAS Data Platform · Materials Science Database

Ce3PuTh2N6

Alexandria ALEX

Alex-ID: agm034700724 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PuTh2N6
Alex-ID
agm034700724
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.92
ų
Cell a
8.0366
Å
Cell b
8.0366
Å
Cell c
7.1721
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuTh2N6
Ce
3.00 · 25.0%
Pu
1.00 · 8.3%
Th
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.6759
eV/atom
Corrected total energy
-114.8045
eV
Raw total energy
-114.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.0431
Total magnetisation
5.8747
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CePuN2 Ce2ThN3 CeTh2N3

Computed at

2025-02-28 07:16:29

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: agm034700724).

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 agm034700724
data_agm034700724
_cell_length_a     8.03658
_cell_length_b     8.03658
_cell_length_c     7.17215
_cell_angle_alpha  77.06089
_cell_angle_beta   102.93911
_cell_angle_gamma  154.10011
_cell_volume       196.92364
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83497 0.16503 0.16524 1.00000
  Ce3 Ce 0.16503 0.83497 0.83476 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83466 0.16534 0.67014 1.00000
  Th2 Th 0.16534 0.83466 0.32986 1.00000
  N1 N 0.33470 0.66530 0.91927 1.00000
  N2 N 0.66544 0.33456 0.58322 1.00000
  N3 N 0.66530 0.33470 0.08073 1.00000
  N4 N 0.99939 0.00061 0.24377 1.00000
  N5 N 0.00061 0.99939 0.75623 1.00000
  N6 N 0.33456 0.66544 0.41678 1.00000
Get direct link