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NdN2

Alexandria ALEX

Alex-ID: agm005502885 · Space group: Cm (#8)

Basic Information

Formula
NdN2
Alex-ID
agm005502885
Elements
2
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.01
ų
Cell a
6.6369
Å
Cell b
6.6369
Å
Cell c
6.2192
Å
α angle
65.32
°
β angle
65.32
°
γ angle
42.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdN2
Nd
3.00 · 33.3%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.8143
eV/atom
Corrected total energy
-69.3609
eV
Raw total energy
-69.3609
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.1315
eV
DOS at Fermi level
3.4574
Total magnetisation
0.9737
μB

Additional Information

Prototype ID

AB2_2208_spg8

Decomposition

NdN N2

Computed at

2023-03-19 14:18:15.976621

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: agm005502885).

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 agm005502885
data_agm005502885
_cell_length_a     6.63690
_cell_length_b     6.63690
_cell_length_c     6.21921
_cell_angle_alpha  65.31853
_cell_angle_beta   65.31853
_cell_angle_gamma  42.68390
_cell_volume       166.01275
_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 0.36331 0.36331 0.93521 1.00000
  Nd2 Nd 0.17890 0.17890 0.53338 1.00000
  Nd3 Nd 0.58405 0.58405 0.18000 1.00000
  N1 N 0.15679 0.15679 0.18941 1.00000
  N2 N 0.61232 0.61232 0.75376 1.00000
  N3 N 0.81898 0.81898 0.85368 1.00000
  N4 N 0.38099 0.38099 0.27887 1.00000
  N5 N 0.60303 0.60303 0.56118 1.00000
  N6 N 0.92700 0.92700 0.75865 1.00000
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