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Zr2Nb3CrN6

Alexandria ALEX

Alex-ID: agm044145499 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Nb3CrN6
Alex-ID
agm044145499
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.82
ų
Cell a
5.4644
Å
Cell b
5.4644
Å
Cell c
5.5270
Å
α angle
80.45
°
β angle
80.45
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb3CrN6
Zr
2.00 · 16.7%
Nb
3.00 · 25.0%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-1.2511
eV/atom
Corrected total energy
-119.6573
eV
Raw total energy
-119.6573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
6.3757
Total magnetisation
2.9739
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

NbN ZrN CrN

Computed at

2024-08-14 18:57:39.339495

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: agm044145499).

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 agm044145499
data_agm044145499
_cell_length_a     5.46441
_cell_length_b     5.46441
_cell_length_c     5.52702
_cell_angle_alpha  80.45212
_cell_angle_beta   80.45212
_cell_angle_gamma  120.00844
_cell_volume       134.81757
_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
  Zr1 Zr 0.66813 0.33187 0.00000 1.00000
  Zr2 Zr 0.33187 0.66813 0.00000 1.00000
  Nb1 Nb 0.84597 0.15403 0.50000 1.00000
  Nb2 Nb 0.15403 0.84597 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.59238 0.91673 0.25117 1.00000
  N2 N 0.75667 0.75667 0.76096 1.00000
  N3 N 0.40762 0.08327 0.74883 1.00000
  N4 N 0.91673 0.59238 0.25117 1.00000
  N5 N 0.24333 0.24333 0.23904 1.00000
  N6 N 0.08327 0.40762 0.74883 1.00000
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