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Pu4Zr3UN8

Alexandria ALEX

Alex-ID: agm048828352 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4Zr3UN8
Alex-ID
agm048828352
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.71
ų
Cell a
6.7886
Å
Cell b
6.7886
Å
Cell c
6.7886
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Zr3UN8
Pu
4.00 · 25.0%
Zr
3.00 · 18.8%
U
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.6633
eV/atom
Corrected total energy
-184.4932
eV
Raw total energy
-184.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0149
Total magnetisation
9.4220
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Pu3Zr2UN6 PuZrN2

Computed at

2025-02-27 16:48:33

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: agm048828352).

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 agm048828352
data_agm048828352
_cell_length_a     6.78856
_cell_length_b     6.78856
_cell_length_c     6.78856
_cell_angle_alpha  59.69986
_cell_angle_beta   59.69986
_cell_angle_gamma  59.69986
_cell_volume       219.70838
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74365 0.24148 0.74365 1.00000
  N2 N 0.74365 0.74365 0.24148 1.00000
  N3 N 0.75384 0.75384 0.75384 1.00000
  N4 N 0.24148 0.74365 0.74365 1.00000
  N5 N 0.75852 0.25635 0.25635 1.00000
  N6 N 0.24616 0.24616 0.24616 1.00000
  N7 N 0.25635 0.25635 0.75852 1.00000
  N8 N 0.25635 0.75852 0.25635 1.00000
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