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PuNp2(CrN2)3

Alexandria ALEX

Alex-ID: agm040532495 · Space group: C2/m (#12)

Basic Information

Formula
PuNp2(CrN2)3
Alex-ID
agm040532495
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.48
ų
Cell a
6.9808
Å
Cell b
6.9808
Å
Cell c
6.1845
Å
α angle
81.92
°
β angle
81.92
°
γ angle
27.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp2(CrN2)3
Pu
1.00 · 8.3%
Np
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-1.0041
eV/atom
Corrected total energy
-128.8470
eV
Raw total energy
-128.8470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
14.7998
Total magnetisation
3.9972
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuCrN2 NpCrN2

Computed at

2024-08-14 18:28:19.360363

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: agm040532495).

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 agm040532495
data_agm040532495
_cell_length_a     6.98077
_cell_length_b     6.98077
_cell_length_c     6.18447
_cell_angle_alpha  81.92220
_cell_angle_beta   81.92220
_cell_angle_gamma  27.02132
_cell_volume       135.48451
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.16759 0.16759 0.66489 1.00000
  Np2 Np 0.83241 0.83241 0.33511 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16613 0.16613 0.16736 1.00000
  Cr3 Cr 0.83387 0.83387 0.83264 1.00000
  N1 N 0.67554 0.67554 0.93357 1.00000
  N2 N 0.34310 0.34310 0.60695 1.00000
  N3 N 0.32446 0.32446 0.06643 1.00000
  N4 N 0.00552 0.00552 0.27172 1.00000
  N5 N 0.99448 0.99448 0.72828 1.00000
  N6 N 0.65690 0.65690 0.39305 1.00000
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