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NdPuIN2

Alexandria ALEX

Alex-ID: agm005010563 · Space group: P2_1/m (#11)

Basic Information

Formula
NdPuIN2
Alex-ID
agm005010563
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.72
ų
Cell a
4.1739
Å
Cell b
7.4229
Å
Cell c
7.9926
Å
α angle
106.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuIN2
Nd
2.00 · 20.0%
Pu
2.00 · 20.0%
I
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4859
eV/atom
Corrected total energy
-87.9778
eV
Raw total energy
-87.9778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
12.7759
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

NdPuIN2

Computed at

2022-07-04 17:36:35.045729

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: agm005010563).

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 agm005010563
data_agm005010563
_cell_length_a     4.17387
_cell_length_b     7.42286
_cell_length_c     7.99265
_cell_angle_alpha  106.26318
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.72012
_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
  Nd1 Nd 0.25000 0.65425 0.91776 1.00000
  Nd2 Nd 0.75000 0.34575 0.08224 1.00000
  Pu1 Pu 0.25000 0.63766 0.41088 1.00000
  Pu2 Pu 0.75000 0.36234 0.58912 1.00000
  I1 I 0.25000 0.03672 0.75809 1.00000
  I2 I 0.75000 0.96328 0.24191 1.00000
  N1 N 0.75000 0.52743 0.39774 1.00000
  N2 N 0.25000 0.47257 0.60226 1.00000
  N3 N 0.75000 0.50277 0.86033 1.00000
  N4 N 0.25000 0.49723 0.13967 1.00000
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