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Pu4Hf3ZrN8

Alexandria ALEX

Alex-ID: agm043117136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4Hf3ZrN8
Alex-ID
agm043117136
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.22
ų
Cell a
6.7478
Å
Cell b
6.7478
Å
Cell c
6.7478
Å
α angle
58.98
°
β angle
58.98
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Hf3ZrN8
Pu
4.00 · 25.0%
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.7411
eV/atom
Corrected total energy
-187.2141
eV
Raw total energy
-187.2141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.3221
Total magnetisation
10.2937
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuZrN2 PuHfN2

Computed at

2025-01-22 22:08:28

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: agm043117136).

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 agm043117136
data_agm043117136
_cell_length_a     6.74778
_cell_length_b     6.74778
_cell_length_c     6.74778
_cell_angle_alpha  58.98490
_cell_angle_beta   58.98490
_cell_angle_gamma  58.98490
_cell_volume       212.22291
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74433 0.23595 0.74433 1.00000
  N2 N 0.74433 0.74433 0.23595 1.00000
  N3 N 0.75899 0.75899 0.75899 1.00000
  N4 N 0.23595 0.74433 0.74433 1.00000
  N5 N 0.76405 0.25567 0.25567 1.00000
  N6 N 0.24101 0.24101 0.24101 1.00000
  N7 N 0.25567 0.25567 0.76405 1.00000
  N8 N 0.25567 0.76405 0.25567 1.00000
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