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HfNb(PN3)2

Alexandria ALEX

Alex-ID: agm017691341 · Space group: C2/c (#15)

Basic Information

Formula
HfNb(PN3)2
Alex-ID
agm017691341
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.01
ų
Cell a
6.7869
Å
Cell b
6.7869
Å
Cell c
5.4673
Å
α angle
74.35
°
β angle
105.65
°
γ angle
97.66
°

Composition

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

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.9914
eV/atom
Corrected total energy
-176.9445
eV
Raw total energy
-176.9445
eV

Electronic Structure

Indirect band gap
0.0460
eV
Direct band gap
0.2452
eV
DOS at Fermi level
4.6586
Total magnetisation
2.0266
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

Nb5N6 HfPN3 N2 P3N5

Computed at

2025-01-18 15:29:00

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: agm017691341).

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 agm017691341
data_agm017691341
_cell_length_a     6.78686
_cell_length_b     6.78686
_cell_length_c     5.46726
_cell_angle_alpha  74.35239
_cell_angle_beta   105.64761
_cell_angle_gamma  97.65959
_cell_volume       233.01100
_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 0.60537 0.60537 0.75000 1.00000
  Hf2 Hf 0.39463 0.39463 0.25000 1.00000
  Nb1 Nb 0.20862 0.20862 0.75000 1.00000
  Nb2 Nb 0.79138 0.79138 0.25000 1.00000
  P1 P 0.87354 0.29383 0.29383 1.00000
  P2 P 0.29383 0.87354 0.20617 1.00000
  P3 P 0.12646 0.70617 0.70617 1.00000
  P4 P 0.70617 0.12646 0.79383 1.00000
  N1 N 0.63908 0.88257 0.84789 1.00000
  N2 N 0.88257 0.63908 0.65211 1.00000
  N3 N 0.36092 0.11743 0.15211 1.00000
  N4 N 0.11743 0.36092 0.34789 1.00000
  N5 N 0.82122 0.12806 0.10479 1.00000
  N6 N 0.12806 0.82122 0.39521 1.00000
  N7 N 0.17878 0.87194 0.89521 1.00000
  N8 N 0.87194 0.17878 0.60479 1.00000
  N9 N 0.52439 0.28579 0.66522 1.00000
  N10 N 0.28579 0.52439 0.83478 1.00000
  N11 N 0.47561 0.71421 0.33478 1.00000
  N12 N 0.71421 0.47561 0.16522 1.00000
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