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HfNp(PN3)2

Alexandria ALEX

Alex-ID: agm017682477 · Space group: C2/c (#15)

Basic Information

Formula
HfNp(PN3)2
Alex-ID
agm017682477
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.11
ų
Cell a
6.7392
Å
Cell b
6.7392
Å
Cell c
5.3651
Å
α angle
78.72
°
β angle
101.28
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp(PN3)2
Hf
2.00 · 10.0%
Np
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.1486
eV/atom
Corrected total energy
-185.8302
eV
Raw total energy
-185.8302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
12.1797
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

HfPN3 NpPN3

Computed at

2025-01-26 12:12:04

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: agm017682477).

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 agm017682477
data_agm017682477
_cell_length_a     6.73920
_cell_length_b     6.73920
_cell_length_c     5.36506
_cell_angle_alpha  78.72339
_cell_angle_beta   101.27661
_cell_angle_gamma  94.68095
_cell_volume       234.10853
_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
  Hf1 Hf 0.59907 0.59907 0.75000 1.00000
  Hf2 Hf 0.40093 0.40093 0.25000 1.00000
  Np1 Np 0.18354 0.18354 0.75000 1.00000
  Np2 Np 0.81646 0.81646 0.25000 1.00000
  P1 P 0.87718 0.29934 0.23567 1.00000
  P2 P 0.29934 0.87718 0.26433 1.00000
  P3 P 0.12282 0.70066 0.76433 1.00000
  P4 P 0.70066 0.12282 0.73567 1.00000
  N1 N 0.62936 0.89195 0.83976 1.00000
  N2 N 0.89195 0.62936 0.66024 1.00000
  N3 N 0.37064 0.10805 0.16024 1.00000
  N4 N 0.10805 0.37064 0.33976 1.00000
  N5 N 0.87587 0.17527 0.99139 1.00000
  N6 N 0.17527 0.87587 0.50861 1.00000
  N7 N 0.12413 0.82473 0.00861 1.00000
  N8 N 0.82473 0.12413 0.49139 1.00000
  N9 N 0.52392 0.28756 0.65000 1.00000
  N10 N 0.28756 0.52392 0.85000 1.00000
  N11 N 0.47608 0.71244 0.35000 1.00000
  N12 N 0.71244 0.47608 0.15000 1.00000
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