Navigation

HEAS Data Platform · Materials Science Database

Ce2PuReN5

Alexandria ALEX

Alex-ID: agm005147147 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ce2PuReN5
Alex-ID
agm005147147
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
253.21
ų
Cell a
6.6305
Å
Cell b
6.6305
Å
Cell c
7.4266
Å
α angle
116.51
°
β angle
116.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuReN5
Ce
4.00 · 22.2%
Pu
2.00 · 11.1%
Re
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-1.2034
eV/atom
Corrected total energy
-178.4809
eV
Raw total energy
-178.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.5852
Total magnetisation
10.4917
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ce3ReN6 Pu2N3 Pu3ReN6 Ce2ReN3

Computed at

2023-01-16 16:56:43.897449

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: agm005147147).

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 agm005147147
data_agm005147147
_cell_length_a     6.63054
_cell_length_b     6.63054
_cell_length_c     7.42660
_cell_angle_alpha  116.51323
_cell_angle_beta   116.51323
_cell_angle_gamma  90.00000
_cell_volume       253.21320
_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 0.17343 0.32657 0.00000 1.00000
  Ce2 Ce 0.67343 0.17343 1.00000 1.00000
  Ce3 Ce 0.32657 0.82657 0.00000 1.00000
  Ce4 Ce 0.82657 0.67343 0.00000 1.00000
  Pu1 Pu 0.25000 0.25000 0.50000 1.00000
  Pu2 Pu 0.75000 0.75000 0.50000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  N1 N 0.99177 0.49177 0.28972 1.00000
  N2 N 0.70205 0.20205 0.71028 1.00000
  N3 N 0.00823 0.50823 0.71028 1.00000
  N4 N 0.20205 0.00823 0.71028 1.00000
  N5 N 0.50823 0.70205 0.71028 1.00000
  N6 N 0.79795 0.99177 0.28972 1.00000
  N7 N 0.49177 0.29795 0.28972 1.00000
  N8 N 0.29795 0.79795 0.28972 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
Get direct link