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YNb2CrN4

Alexandria ALEX

Alex-ID: agm028098477 · Space group: Imma (#74)

Basic Information

Formula
YNb2CrN4
Alex-ID
agm028098477
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
182.37
ų
Cell a
6.3658
Å
Cell b
6.3658
Å
Cell c
6.3658
Å
α angle
120.18
°
β angle
119.85
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNb2CrN4
Y
2.00 · 12.5%
Nb
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-153.3334
eV
Raw total energy
-153.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.0014
Total magnetisation
4.8764
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

YNbN2 NbN CrN

Computed at

2024-10-14 21:12:14.718833

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: agm028098477).

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 agm028098477
data_agm028098477
_cell_length_a     6.36583
_cell_length_b     6.36583
_cell_length_c     6.36583
_cell_angle_alpha  120.17801
_cell_angle_beta   119.85166
_cell_angle_gamma  89.97454
_cell_volume       182.36780
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.76093 0.74432 0.01662 1.00000
  N2 N 0.22770 0.74432 0.48338 1.00000
  N3 N 0.77230 0.25568 0.51662 1.00000
  N4 N 0.23907 0.25568 0.98338 1.00000
  N5 N 0.24148 0.25369 0.51221 1.00000
  N6 N 0.24148 0.72927 0.98779 1.00000
  N7 N 0.75852 0.27073 0.01221 1.00000
  N8 N 0.75852 0.74631 0.48779 1.00000
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