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YZr2NpN4

Alexandria ALEX

Alex-ID: agm013375656 · Space group: Imma (#74)

Basic Information

Formula
YZr2NpN4
Alex-ID
agm013375656
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
213.13
ų
Cell a
6.7025
Å
Cell b
6.7025
Å
Cell c
6.7025
Å
α angle
119.85
°
β angle
120.01
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2NpN4
Y
2.00 · 12.5%
Zr
4.00 · 25.0%
Np
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.7590
eV/atom
Corrected total energy
-164.7643
eV
Raw total energy
-164.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
14.6693
Total magnetisation
5.7346
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrNpN2 YZrN2

Computed at

2024-06-27 09:53:26.107752

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: agm013375656).

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 agm013375656
data_agm013375656
_cell_length_a     6.70251
_cell_length_b     6.70251
_cell_length_c     6.70251
_cell_angle_alpha  119.84818
_cell_angle_beta   120.01383
_cell_angle_gamma  90.11961
_cell_volume       213.13197
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74465 0.73954 0.49489 1.00000
  N2 N 0.74465 0.24976 0.00511 1.00000
  N3 N 0.25535 0.75024 0.99489 1.00000
  N4 N 0.25535 0.26046 0.50511 1.00000
  N5 N 0.26211 0.25077 0.01134 1.00000
  N6 N 0.73943 0.25077 0.48866 1.00000
  N7 N 0.26057 0.74923 0.51134 1.00000
  N8 N 0.73789 0.74923 0.98866 1.00000
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