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ZrNp2N3

Alexandria ALEX

Alex-ID: agm005659096 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrNp2N3
Alex-ID
agm005659096
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.27
ų
Cell a
3.3921
Å
Cell b
3.3921
Å
Cell c
7.5415
Å
α angle
102.99
°
β angle
102.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp2N3
Zr
1.00 · 16.7%
Np
2.00 · 33.3%
N
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.5033
eV/atom
Corrected total energy
-67.3068
eV
Raw total energy
-67.3068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.9867
Total magnetisation
6.0910
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ZrNpN2 ZrNp5N6

Computed at

2023-08-23 23:22:11.268671

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: agm005659096).

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 agm005659096
data_agm005659096
_cell_length_a     3.39207
_cell_length_b     3.39207
_cell_length_c     7.54153
_cell_angle_alpha  102.99332
_cell_angle_beta   102.99339
_cell_angle_gamma  90.01400
_cell_volume       82.26948
_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 0.43424 0.43567 0.87396 1.00000
  Np1 Np 0.09864 0.10010 0.20278 1.00000
  Np2 Np 0.76981 0.77128 0.54514 1.00000
  N1 N 0.93422 0.93568 0.87396 1.00000
  N2 N 0.27172 0.27320 0.54896 1.00000
  N3 N 0.59672 0.59819 0.19895 1.00000
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