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PuHf3N4

Alexandria ALEX

Alex-ID: agm006043545 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuHf3N4
Alex-ID
agm006043545
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
199.15
ų
Cell a
3.2484
Å
Cell b
3.2484
Å
Cell c
21.7931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf3N4
N
8.00 · 50.0%
Hf
6.00 · 37.5%
Pu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.8453
eV/atom
Corrected total energy
-181.5288
eV
Raw total energy
-181.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
18.3514
Total magnetisation
10.0671
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

PuHf3N4

Computed at

2023-10-01 21:57:19.458527

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: agm006043545).

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 agm006043545
data_agm006043545
_cell_length_a     3.24838
_cell_length_b     3.24838
_cell_length_c     21.79305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.15082
_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
  N1 N 0.66667 0.33333 0.94100 1.00000
  N2 N 0.33333 0.66667 0.05900 1.00000
  N3 N 0.33333 0.66667 0.44100 1.00000
  N4 N 0.66667 0.33333 0.55900 1.00000
  N5 N 0.00000 0.00000 0.82454 1.00000
  N6 N 1.00000 1.00000 0.17546 1.00000
  N7 N 0.00000 0.00000 0.32454 1.00000
  N8 N 1.00000 1.00000 0.67546 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.33333 0.66667 0.87931 1.00000
  Hf4 Hf 0.66667 0.33333 0.12069 1.00000
  Hf5 Hf 0.66667 0.33333 0.37931 1.00000
  Hf6 Hf 0.33333 0.66667 0.62069 1.00000
  Pu1 Pu 0.66667 0.33333 0.75000 1.00000
  Pu2 Pu 0.33333 0.66667 0.25000 1.00000
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