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NdZr6N8

Alexandria ALEX

Alex-ID: agm003700136 · Space group: P-3 (#147)

Basic Information

Formula
NdZr6N8
Alex-ID
agm003700136
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
214.55
ų
Cell a
3.2959
Å
Cell b
8.6698
Å
Cell c
8.6698
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr6N8
Nd
1.00 · 6.7%
Zr
6.00 · 40.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3401
eV/atom
Formation energy
-1.4680
eV/atom
Corrected total energy
-141.7016
eV
Raw total energy
-141.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4849
Total magnetisation
0.1037
μB

Additional Information

Prototype ID

AB6C8_103_spg147

Decomposition

NdZr4N6 ZrN

Computed at

2022-04-13 13:02:30.751401

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: agm003700136).

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 agm003700136
data_agm003700136
_cell_length_a     3.29591
_cell_length_b     8.66980
_cell_length_c     8.66980
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.54777
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.76366 0.54808 0.68696 1.00000
  Zr2 Zr 0.76366 0.31304 0.86112 1.00000
  Zr3 Zr 0.76366 0.13888 0.45192 1.00000
  Zr4 Zr 0.23634 0.45192 0.31304 1.00000
  Zr5 Zr 0.23634 0.68696 0.13888 1.00000
  Zr6 Zr 0.23634 0.86112 0.54808 1.00000
  N1 N 0.73227 0.63848 0.96276 1.00000
  N2 N 0.73227 0.03724 0.67572 1.00000
  N3 N 0.73227 0.32428 0.36152 1.00000
  N4 N 0.26773 0.36152 0.03724 1.00000
  N5 N 0.26773 0.96276 0.32428 1.00000
  N6 N 0.26773 0.67572 0.63848 1.00000
  N7 N 0.74233 0.66667 0.33333 1.00000
  N8 N 0.25767 0.33333 0.66667 1.00000
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