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NdN4

Alexandria ALEX

Alex-ID: agm005544595 · Space group: P1 (#1)

Basic Information

Formula
NdN4
Alex-ID
agm005544595
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.69
ų
Cell a
4.0760
Å
Cell b
6.7719
Å
Cell c
7.8167
Å
α angle
120.82
°
β angle
82.72
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdN4
Nd
2.00 · 20.0%
N
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.5790
eV/atom
Corrected total energy
-78.9541
eV
Raw total energy
-78.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
4.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_713_spg1

Decomposition

NdN N2

Computed at

2023-05-29 03:16:54.574118

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: agm005544595).

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 agm005544595
data_agm005544595
_cell_length_a     4.07598
_cell_length_b     6.77185
_cell_length_c     7.81666
_cell_angle_alpha  120.82173
_cell_angle_beta   82.72040
_cell_angle_gamma  120.16335
_cell_volume       157.69211
_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 0.52957 0.19624 0.64683 1.00000
  Nd2 Nd 0.30881 0.41065 0.31768 1.00000
  N1 N 0.74680 0.62837 0.67341 1.00000
  N2 N 0.99394 0.07981 0.40149 1.00000
  N3 N 0.11482 0.42061 0.88128 1.00000
  N4 N 0.82093 0.91109 0.45416 1.00000
  N5 N 0.70640 0.17054 0.08999 1.00000
  N6 N 0.32573 0.48779 0.01339 1.00000
  N7 N 0.49277 0.11034 0.96217 1.00000
  N8 N 0.96026 0.58459 0.55960 1.00000
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