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CePuIN2

Alexandria ALEX

Alex-ID: agm005010573 · Space group: P2_1/m (#11)

Basic Information

Formula
CePuIN2
Alex-ID
agm005010573
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.85
ų
Cell a
4.1218
Å
Cell b
7.3655
Å
Cell c
7.9591
Å
α angle
106.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuIN2
Ce
2.00 · 20.0%
Pu
2.00 · 20.0%
I
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.5651
eV/atom
Corrected total energy
-91.0930
eV
Raw total energy
-91.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
20.1922
Total magnetisation
10.0237
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

CeIN PuN

Computed at

2022-07-04 18:07:29.292609

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: agm005010573).

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 agm005010573
data_agm005010573
_cell_length_a     4.12177
_cell_length_b     7.36555
_cell_length_c     7.95912
_cell_angle_alpha  106.36149
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.84637
_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 0.65177 0.91628 1.00000
  Ce2 Ce 0.75000 0.34823 0.08372 1.00000
  Pu1 Pu 0.25000 0.64226 0.41231 1.00000
  Pu2 Pu 0.75000 0.35774 0.58769 1.00000
  I1 I 0.25000 0.04058 0.75670 1.00000
  I2 I 0.75000 0.95942 0.24330 1.00000
  N1 N 0.75000 0.51169 0.38226 1.00000
  N2 N 0.25000 0.48831 0.61774 1.00000
  N3 N 0.75000 0.51215 0.87585 1.00000
  N4 N 0.25000 0.48785 0.12415 1.00000
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