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Nd2Nb(CrN3)2

Alexandria ALEX

Alex-ID: agm004574009 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Nb(CrN3)2
Alex-ID
agm004574009
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.57
ų
Cell a
5.7959
Å
Cell b
5.7959
Å
Cell c
6.2501
Å
α angle
62.38
°
β angle
62.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Nb(CrN3)2
Nd
2.00 · 18.2%
Nb
1.00 · 9.1%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2716
eV/atom
Formation energy
-0.9159
eV/atom
Corrected total energy
-96.6507
eV
Raw total energy
-96.6507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Nd2CrN4 NbN CrN

Computed at

2022-06-24 05:54:31.923869

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: agm004574009).

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 agm004574009
data_agm004574009
_cell_length_a     5.79589
_cell_length_b     5.79589
_cell_length_c     6.25011
_cell_angle_alpha  62.37628
_cell_angle_beta   62.37628
_cell_angle_gamma  60.00000
_cell_volume       153.57174
_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 0.78565 0.78565 0.64305 1.00000
  Nd2 Nd 0.21435 0.21435 0.35695 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.43427 0.43427 0.69719 1.00000
  Cr2 Cr 0.56573 0.56573 0.30281 1.00000
  N1 N 0.75619 0.75619 0.24750 1.00000
  N2 N 0.24012 0.75619 0.24750 1.00000
  N3 N 0.75619 0.24012 0.24750 1.00000
  N4 N 0.24381 0.75988 0.75250 1.00000
  N5 N 0.75988 0.24381 0.75250 1.00000
  N6 N 0.24381 0.24381 0.75250 1.00000
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