Navigation

HEAS Data Platform · Materials Science Database

Ce2PuN3

Alexandria ALEX

Alex-ID: agm014635782 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ce2PuN3
Alex-ID
agm014635782
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
377.91
ų
Cell a
5.0047
Å
Cell b
7.0927
Å
Cell c
10.6463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuN3
Ce
8.00 · 33.3%
Pu
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.5953
eV/atom
Corrected total energy
-238.5167
eV
Raw total energy
-238.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
36.4735
Total magnetisation
22.6229
μB

Additional Information

Prototype ID

AB2C3_2552_spg62

Decomposition

Ce2PuN3

Computed at

2025-04-14 05:34:17

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: agm014635782).

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 agm014635782
data_agm014635782
_cell_length_a     5.00470
_cell_length_b     7.09266
_cell_length_c     10.64629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.90730
_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 0.25000 0.87326 0.74910 1.00000
  Ce2 Ce 0.25000 0.37326 0.75090 1.00000
  Ce3 Ce 0.25000 0.87452 0.41672 1.00000
  Ce4 Ce 0.25000 0.37452 0.08328 1.00000
  Ce5 Ce 0.75000 0.62548 0.91672 1.00000
  Ce6 Ce 0.75000 0.12548 0.58328 1.00000
  Ce7 Ce 0.75000 0.62674 0.24910 1.00000
  Ce8 Ce 0.75000 0.12674 0.25090 1.00000
  Pu1 Pu 0.25000 0.87704 0.08346 1.00000
  Pu2 Pu 0.25000 0.37704 0.41654 1.00000
  Pu3 Pu 0.75000 0.62296 0.58346 1.00000
  Pu4 Pu 0.75000 0.12296 0.91654 1.00000
  N1 N 0.25000 0.61585 0.57943 1.00000
  N2 N 0.25000 0.11585 0.92057 1.00000
  N3 N 0.25000 0.62726 0.91847 1.00000
  N4 N 0.25000 0.12726 0.58153 1.00000
  N5 N 0.25000 0.62408 0.24946 1.00000
  N6 N 0.25000 0.12408 0.25054 1.00000
  N7 N 0.75000 0.87592 0.74946 1.00000
  N8 N 0.75000 0.37592 0.75054 1.00000
  N9 N 0.75000 0.87274 0.41847 1.00000
  N10 N 0.75000 0.37274 0.08153 1.00000
  N11 N 0.75000 0.88415 0.07943 1.00000
  N12 N 0.75000 0.38415 0.42057 1.00000
Get direct link