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NdCr3N4

Alexandria ALEX

Alex-ID: agm017703468 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdCr3N4
Alex-ID
agm017703468
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
166.61
ų
Cell a
3.1232
Å
Cell b
3.1232
Å
Cell c
19.7228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr3N4
Nd
2.00 · 12.5%
Cr
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-0.7249
eV/atom
Corrected total energy
-142.5029
eV
Raw total energy
-142.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.6432
Total magnetisation
4.9770
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

Nd2CrN4 Cr2N CrN

Computed at

2024-08-14 13:02:57.283113

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: agm017703468).

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 agm017703468
data_agm017703468
_cell_length_a     3.12321
_cell_length_b     3.12321
_cell_length_c     19.72281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.61061
_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 0.66667 0.33333 0.75000 1.00000
  Nd2 Nd 0.33333 0.66667 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.33333 0.66667 0.88810 1.00000
  Cr4 Cr 0.66667 0.33333 0.11190 1.00000
  Cr5 Cr 0.66667 0.33333 0.38810 1.00000
  Cr6 Cr 0.33333 0.66667 0.61190 1.00000
  N1 N 0.66667 0.33333 0.94541 1.00000
  N2 N 0.33333 0.66667 0.05459 1.00000
  N3 N 0.33333 0.66667 0.44541 1.00000
  N4 N 0.66667 0.33333 0.55459 1.00000
  N5 N 0.00000 0.00000 0.83549 1.00000
  N6 N 0.00000 0.00000 0.16451 1.00000
  N7 N 0.00000 0.00000 0.33549 1.00000
  N8 N 0.00000 0.00000 0.66451 1.00000
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