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NdCr3N4

Alexandria ALEX

Alex-ID: agm033467629 · Space group: Cmmm (#65)

Basic Information

Formula
NdCr3N4
Alex-ID
agm033467629
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.98
ų
Cell a
5.4187
Å
Cell b
5.4187
Å
Cell c
3.1350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr3N4
Nd
1.00 · 12.5%
Cr
3.00 · 37.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3171
eV/atom
Formation energy
-0.6199
eV/atom
Corrected total energy
-70.4114
eV
Raw total energy
-70.4114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.8736
Total magnetisation
7.8853
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Nd2CrN4 Cr2N CrN

Computed at

2024-08-08 01:18:24.896402

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: agm033467629).

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 agm033467629
data_agm033467629
_cell_length_a     5.41867
_cell_length_b     5.41867
_cell_length_c     3.13498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.10896
_cell_volume       86.97697
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  N1 N 0.27219 0.72781 0.00000 1.00000
  N2 N 0.72781 0.27219 0.00000 1.00000
  N3 N 0.28997 0.28997 0.50000 1.00000
  N4 N 0.71003 0.71003 0.50000 1.00000
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