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ZrNp(PN3)2

Alexandria ALEX

Alex-ID: agm017398819 · Space group: C2/c (#15)

Basic Information

Formula
ZrNp(PN3)2
Alex-ID
agm017398819
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.83
ų
Cell a
6.7845
Å
Cell b
6.7845
Å
Cell c
5.3707
Å
α angle
78.91
°
β angle
101.09
°
γ angle
94.54
°

Composition

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

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-1.0858
eV/atom
Corrected total energy
-181.7632
eV
Raw total energy
-181.7632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.4994
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NpPN3 ZrPN3

Computed at

2024-12-28 07:22:11

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: agm017398819).

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 agm017398819
data_agm017398819
_cell_length_a     6.78451
_cell_length_b     6.78451
_cell_length_c     5.37071
_cell_angle_alpha  78.90624
_cell_angle_beta   101.09376
_cell_angle_gamma  94.54244
_cell_volume       237.83043
_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 0.59999 0.59999 0.75000 1.00000
  Zr2 Zr 0.40001 0.40001 0.25000 1.00000
  Np1 Np 0.18347 0.18347 0.75000 1.00000
  Np2 Np 0.81653 0.81653 0.25000 1.00000
  P1 P 0.87673 0.29827 0.23804 1.00000
  P2 P 0.29827 0.87673 0.26196 1.00000
  P3 P 0.12327 0.70173 0.76196 1.00000
  P4 P 0.70173 0.12327 0.73804 1.00000
  N1 N 0.63289 0.89370 0.84383 1.00000
  N2 N 0.89370 0.63289 0.65617 1.00000
  N3 N 0.36711 0.10630 0.15617 1.00000
  N4 N 0.10630 0.36711 0.34383 1.00000
  N5 N 0.87619 0.17637 0.99225 1.00000
  N6 N 0.17637 0.87619 0.50775 1.00000
  N7 N 0.12381 0.82363 0.00775 1.00000
  N8 N 0.82363 0.12381 0.49225 1.00000
  N9 N 0.52285 0.28305 0.65424 1.00000
  N10 N 0.28305 0.52285 0.84576 1.00000
  N11 N 0.47715 0.71695 0.34576 1.00000
  N12 N 0.71695 0.47715 0.15424 1.00000
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