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Ce3Y2PuN6

Alexandria ALEX

Alex-ID: agm004630786 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y2PuN6
Alex-ID
agm004630786
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.02
ų
Cell a
6.1026
Å
Cell b
6.1026
Å
Cell c
6.1166
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y2PuN6
Ce
3.00 · 25.0%
Y
2.00 · 16.7%
Pu
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.6937
eV/atom
Corrected total energy
-113.0992
eV
Raw total energy
-113.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
13.3643
Total magnetisation
6.0759
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CeY5N6 CeN Ce2PuN3

Computed at

2022-06-28 08:35:47.115270

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: agm004630786).

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 agm004630786
data_agm004630786
_cell_length_a     6.10264
_cell_length_b     6.10264
_cell_length_c     6.11663
_cell_angle_alpha  99.57838
_cell_angle_beta   99.57838
_cell_angle_gamma  120.00780
_cell_volume       186.01543
_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 0.16724 0.83276 0.50000 1.00000
  Ce2 Ce 0.83276 0.16724 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33343 0.66657 0.00000 1.00000
  Y2 Y 0.66657 0.33343 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.91820 0.58918 0.75451 1.00000
  N2 N 0.75297 0.75297 0.24540 1.00000
  N3 N 0.08180 0.41082 0.24549 1.00000
  N4 N 0.58918 0.91820 0.75451 1.00000
  N5 N 0.24703 0.24703 0.75460 1.00000
  N6 N 0.41082 0.08180 0.24549 1.00000
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