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ZrNp5N6

Alexandria ALEX

Alex-ID: agm032494501 · Space group: C2/m (#12)

Basic Information

Formula
ZrNp5N6
Alex-ID
agm032494501
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.42
ų
Cell a
7.6229
Å
Cell b
7.6229
Å
Cell c
6.8443
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp5N6
Zr
1.00 · 8.3%
Np
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.4122
eV/atom
Corrected total energy
-137.9129
eV
Raw total energy
-137.9129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.6050
Total magnetisation
15.2392
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ZrNp5N6

Computed at

2024-12-05 13:24:06

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: agm032494501).

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 agm032494501
data_agm032494501
_cell_length_a     7.62291
_cell_length_b     7.62291
_cell_length_c     6.84432
_cell_angle_alpha  77.02825
_cell_angle_beta   102.97175
_cell_angle_gamma  154.20487
_cell_volume       168.41605
_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 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16603 0.83397 0.33565 1.00000
  Np3 Np 0.83397 0.16603 0.66435 1.00000
  Np4 Np 0.16469 0.83531 0.83099 1.00000
  Np5 Np 0.83531 0.16469 0.16901 1.00000
  N1 N 0.66170 0.33830 0.58186 1.00000
  N2 N 0.33174 0.66826 0.91539 1.00000
  N3 N 0.33830 0.66170 0.41814 1.00000
  N4 N 0.00141 0.99859 0.25903 1.00000
  N5 N 0.99859 0.00141 0.74097 1.00000
  N6 N 0.66826 0.33174 0.08461 1.00000
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