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Nd3(NbN3)2

Alexandria ALEX

Alex-ID: agm002164136 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3(NbN3)2
Alex-ID
agm002164136
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.44
ų
Cell a
4.0808
Å
Cell b
4.0808
Å
Cell c
10.2880
Å
α angle
101.45
°
β angle
101.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(NbN3)2
Nb
2.00 · 18.2%
Nd
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4278
eV/atom
Corrected total energy
-97.8772
eV
Raw total energy
-97.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Nd3(NbN3)2

Computed at

2023-03-26 11:00:48.660126

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: agm002164136).

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 agm002164136
data_agm002164136
_cell_length_a     4.08079
_cell_length_b     4.08079
_cell_length_c     10.28803
_cell_angle_alpha  101.44856
_cell_angle_beta   101.44856
_cell_angle_gamma  89.99659
_cell_volume       164.43757
_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
  Nb1 Nb 0.39807 0.39807 0.79589 1.00000
  Nb2 Nb 0.60193 0.60193 0.20411 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.82210 0.82210 0.64317 1.00000
  Nd3 Nd 0.17790 0.17790 0.35683 1.00000
  N1 N 0.58405 0.08402 0.16794 1.00000
  N2 N 0.08402 0.58405 0.16794 1.00000
  N3 N 0.41595 0.91598 0.83206 1.00000
  N4 N 0.91598 0.41595 0.83206 1.00000
  N5 N 0.70128 0.70128 0.40133 1.00000
  N6 N 0.29872 0.29872 0.59867 1.00000
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