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Pu2Np(CrN2)3

Alexandria ALEX

Alex-ID: agm043673604 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Np(CrN2)3
Alex-ID
agm043673604
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.87
ų
Cell a
7.0741
Å
Cell b
7.0741
Å
Cell c
6.2891
Å
α angle
78.89
°
β angle
78.89
°
γ angle
26.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np(CrN2)3
Pu
2.00 · 16.7%
Np
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.9320
eV/atom
Corrected total energy
-129.3741
eV
Raw total energy
-129.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.1384
Total magnetisation
17.7286
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuCrN2 NpCrN2

Computed at

2024-08-14 18:28:51.021338

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: agm043673604).

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 agm043673604
data_agm043673604
_cell_length_a     7.07414
_cell_length_b     7.07414
_cell_length_c     6.28908
_cell_angle_alpha  78.89338
_cell_angle_beta   78.89338
_cell_angle_gamma  26.33655
_cell_volume       136.86703
_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
  Pu1 Pu 0.83457 0.83457 0.83204 1.00000
  Pu2 Pu 0.16543 0.16543 0.16796 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.83357 0.83357 0.33377 1.00000
  Cr3 Cr 0.16643 0.16643 0.66623 1.00000
  N1 N 0.32576 0.32576 0.55844 1.00000
  N2 N 0.65912 0.65912 0.89752 1.00000
  N3 N 0.67424 0.67424 0.44156 1.00000
  N4 N 0.98944 0.98944 0.22969 1.00000
  N5 N 0.01056 0.01056 0.77031 1.00000
  N6 N 0.34088 0.34088 0.10248 1.00000
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