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NdCrN3

Alexandria ALEX

Alex-ID: agm003732089 · Space group: C2/c (#15)

Basic Information

Formula
NdCrN3
Alex-ID
agm003732089
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.13
ų
Cell a
5.9681
Å
Cell b
7.1474
Å
Cell c
7.1474
Å
α angle
87.80
°
β angle
77.74
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCrN3
Nd
4.00 · 20.0%
Cr
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-1.0035
eV/atom
Corrected total energy
-173.0817
eV
Raw total energy
-173.0817
eV

Electronic Structure

Indirect band gap
1.4188
eV
Direct band gap
1.5264
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_115_spg15

Decomposition

CrN2 Nd2CrN4

Computed at

2022-04-16 08:26:40.326779

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: agm003732089).

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 agm003732089
data_agm003732089
_cell_length_a     5.96809
_cell_length_b     7.14742
_cell_length_c     7.14742
_cell_angle_alpha  87.80288
_cell_angle_beta   77.73976
_cell_angle_gamma  77.73976
_cell_volume       291.12785
_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 0.90493 0.09507 1.00000
  Nd2 Nd 0.75000 0.09507 0.90493 1.00000
  Nd3 Nd 0.25000 0.33533 0.66467 1.00000
  Nd4 Nd 0.75000 0.66467 0.33533 1.00000
  Cr1 Cr 0.74569 0.62488 0.79991 1.00000
  Cr2 Cr 0.75431 0.20009 0.37512 1.00000
  Cr3 Cr 0.25431 0.37512 0.20009 1.00000
  Cr4 Cr 0.24569 0.79991 0.62488 1.00000
  N1 N 0.66179 0.76945 0.99744 1.00000
  N2 N 0.83821 0.00256 0.23055 1.00000
  N3 N 0.33821 0.23055 0.00256 1.00000
  N4 N 0.16179 0.99744 0.76945 1.00000
  N5 N 0.84521 0.40375 0.86407 1.00000
  N6 N 0.65479 0.13593 0.59625 1.00000
  N7 N 0.15479 0.59625 0.13593 1.00000
  N8 N 0.34521 0.86407 0.40375 1.00000
  N9 N 0.49568 0.63144 0.67950 1.00000
  N10 N 0.00432 0.32050 0.36856 1.00000
  N11 N 0.50432 0.36856 0.32050 1.00000
  N12 N 0.99568 0.67950 0.63144 1.00000
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