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Na4PuCr3N8

Alexandria ALEX

Alex-ID: agm045604178 · Space group: R-3m (#166)

Basic Information

Formula
Na4PuCr3N8
Alex-ID
agm045604178
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.48
ų
Cell a
6.0930
Å
Cell b
6.0930
Å
Cell c
6.5990
Å
α angle
62.50
°
β angle
62.50
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PuCr3N8
Na
4.00 · 25.0%
Pu
1.00 · 6.3%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.5455
eV/atom
Corrected total energy
-120.8266
eV
Raw total energy
-120.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
6.0665
Total magnetisation
5.9996
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na15Cr7N19 NaCrN2 Na3(CrN2)2 Pu3CrN6

Computed at

2024-08-08 03:00:57.861846

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: agm045604178).

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 agm045604178
data_agm045604178
_cell_length_a     6.09295
_cell_length_b     6.09295
_cell_length_c     6.59898
_cell_angle_alpha  62.50236
_cell_angle_beta   62.50236
_cell_angle_gamma  59.99048
_cell_volume       179.47941
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23341 0.71991 0.31324 1.00000
  N2 N 0.23347 0.23347 0.31325 1.00000
  N3 N 0.27383 0.27383 0.67854 1.00000
  N4 N 0.71991 0.23341 0.31324 1.00000
  N5 N 0.28009 0.76659 0.68676 1.00000
  N6 N 0.72617 0.72617 0.32146 1.00000
  N7 N 0.76653 0.76653 0.68675 1.00000
  N8 N 0.76659 0.28009 0.68676 1.00000
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