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Nd3NbN3

Alexandria ALEX

Alex-ID: agm005994385 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3NbN3
Alex-ID
agm005994385
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.50
ų
Cell a
5.2714
Å
Cell b
6.9239
Å
Cell c
6.9239
Å
α angle
97.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NbN3
Nd
6.00 · 42.9%
Nb
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.3134
eV/atom
Corrected total energy
-114.8765
eV
Raw total energy
-114.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.7748
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_409_spg63

Decomposition

Nd6N5 Nb2N

Computed at

2023-08-06 10:45:52.054840

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: agm005994385).

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 agm005994385
data_agm005994385
_cell_length_a     5.27140
_cell_length_b     6.92393
_cell_length_c     6.92393
_cell_angle_alpha  97.58787
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.50224
_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 0.25000 0.60185 0.84023 1.00000
  Nd2 Nd 0.25000 0.15977 0.39815 1.00000
  Nd3 Nd 0.25000 0.10926 0.89074 1.00000
  Nd4 Nd 0.75000 0.39815 0.15977 1.00000
  Nd5 Nd 0.75000 0.84023 0.60185 1.00000
  Nd6 Nd 0.75000 0.89074 0.10926 1.00000
  Nb1 Nb 0.75000 0.32321 0.67679 1.00000
  Nb2 Nb 0.25000 0.67679 0.32321 1.00000
  N1 N 0.75000 0.59047 0.84888 1.00000
  N2 N 0.75000 0.15112 0.40952 1.00000
  N3 N 0.75000 0.12836 0.87164 1.00000
  N4 N 0.25000 0.40953 0.15112 1.00000
  N5 N 0.25000 0.84888 0.59048 1.00000
  N6 N 0.25000 0.87164 0.12836 1.00000
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