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ZrNb(PN3)2

Alexandria ALEX

Alex-ID: agm017297753 · Space group: C2/c (#15)

Basic Information

Formula
ZrNb(PN3)2
Alex-ID
agm017297753
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.82
ų
Cell a
6.8890
Å
Cell b
6.8890
Å
Cell c
5.4787
Å
α angle
73.37
°
β angle
106.63
°
γ angle
99.28
°

Composition

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

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.9345
eV/atom
Corrected total energy
-172.9959
eV
Raw total energy
-172.9959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.5677
Total magnetisation
0.0921
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Nb5N6 ZrPN3 N2 P3N5

Computed at

2025-01-05 20:28:32

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: agm017297753).

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 agm017297753
data_agm017297753
_cell_length_a     6.88899
_cell_length_b     6.88899
_cell_length_c     5.47867
_cell_angle_alpha  73.36958
_cell_angle_beta   106.63042
_cell_angle_gamma  99.27675
_cell_volume       237.81868
_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
  Zr1 Zr 0.60742 0.60742 0.75000 1.00000
  Zr2 Zr 0.39258 0.39258 0.25000 1.00000
  Nb1 Nb 0.22759 0.22759 0.75000 1.00000
  Nb2 Nb 0.77241 0.77241 0.25000 1.00000
  P1 P 0.87201 0.28664 0.31968 1.00000
  P2 P 0.28664 0.87201 0.18032 1.00000
  P3 P 0.12799 0.71336 0.68032 1.00000
  P4 P 0.71336 0.12799 0.81968 1.00000
  N1 N 0.65343 0.88723 0.84372 1.00000
  N2 N 0.88723 0.65343 0.65628 1.00000
  N3 N 0.34657 0.11277 0.15628 1.00000
  N4 N 0.11277 0.34657 0.34372 1.00000
  N5 N 0.79792 0.11228 0.14448 1.00000
  N6 N 0.11228 0.79792 0.35552 1.00000
  N7 N 0.20208 0.88772 0.85552 1.00000
  N8 N 0.88772 0.20208 0.64448 1.00000
  N9 N 0.52693 0.27692 0.68090 1.00000
  N10 N 0.27692 0.52693 0.81910 1.00000
  N11 N 0.47307 0.72308 0.31910 1.00000
  N12 N 0.72308 0.47307 0.18090 1.00000
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