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Nd3Pu(CrN3)2

Alexandria ALEX

Alex-ID: agm049236992 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Pu(CrN3)2
Alex-ID
agm049236992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.78
ų
Cell a
5.7884
Å
Cell b
5.7884
Å
Cell c
5.8648
Å
α angle
80.59
°
β angle
80.59
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu(CrN3)2
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.0837
eV/atom
Corrected total energy
-108.6147
eV
Raw total energy
-108.6147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3945
Total magnetisation
8.3643
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

Nd4PuN5 Nd2CrN4 Pu2CrN3 Cr2N

Computed at

2024-10-22 13:48:38.696425

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: agm049236992).

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 agm049236992
data_agm049236992
_cell_length_a     5.78844
_cell_length_b     5.78844
_cell_length_c     5.86476
_cell_angle_alpha  80.59322
_cell_angle_beta   80.59322
_cell_angle_gamma  120.02761
_cell_volume       160.77637
_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 0.83174 0.16826 0.00000 1.00000
  Nd2 Nd 0.16826 0.83174 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.66591 0.33409 0.50000 1.00000
  Cr2 Cr 0.33409 0.66591 0.50000 1.00000
  N1 N 0.58590 0.93107 0.70628 1.00000
  N2 N 0.72153 0.72153 0.29966 1.00000
  N3 N 0.41410 0.06893 0.29372 1.00000
  N4 N 0.93107 0.58590 0.70628 1.00000
  N5 N 0.27847 0.27847 0.70034 1.00000
  N6 N 0.06893 0.41410 0.29372 1.00000
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