Navigation

HEAS Data Platform · Materials Science Database

CePu2U3N6

Alexandria ALEX

Alex-ID: agm034353610 · Space group: C2/m (#12)

Basic Information

Formula
CePu2U3N6
Alex-ID
agm034353610
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.01
ų
Cell a
7.7657
Å
Cell b
7.7657
Å
Cell c
6.9525
Å
α angle
77.22
°
β angle
77.22
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2U3N6
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
U
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.5282
eV/atom
Corrected total energy
-134.5150
eV
Raw total energy
-134.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.7190
Total magnetisation
-12.9657
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pu2UN3 PuU2N3 Ce3PuU2N6

Computed at

2024-10-29 21:05:35.673794

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: agm034353610).

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 agm034353610
data_agm034353610
_cell_length_a     7.76571
_cell_length_b     7.76571
_cell_length_c     6.95248
_cell_angle_alpha  77.22397
_cell_angle_beta   77.22397
_cell_angle_gamma  25.84506
_cell_volume       178.01305
_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 0.00000 1.00000
  Pu1 Pu 0.83279 0.83279 0.33429 1.00000
  Pu2 Pu 0.16721 0.16721 0.66571 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.83304 0.83304 0.83333 1.00000
  U3 U 0.16696 0.16696 0.16667 1.00000
  N1 N 0.32657 0.32657 0.07430 1.00000
  N2 N 0.66326 0.66326 0.40788 1.00000
  N3 N 0.67343 0.67343 0.92570 1.00000
  N4 N 0.99541 0.99541 0.73231 1.00000
  N5 N 0.00459 0.00459 0.26769 1.00000
  N6 N 0.33674 0.33674 0.59212 1.00000
Get direct link