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Nb2Cr2N5

Alexandria ALEX

Alex-ID: agm011746544 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Cr2N5
Alex-ID
agm011746544
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.01
ų
Cell a
7.9070
Å
Cell b
7.9070
Å
Cell c
5.5542
Å
α angle
71.79
°
β angle
71.79
°
γ angle
123.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cr2N5
Nb
4.00 · 22.2%
Cr
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4186
eV/atom
Formation energy
-0.5229
eV/atom
Corrected total energy
-167.7099
eV
Raw total energy
-167.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.5548
Total magnetisation
7.6540
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Nb5N6 CrN2 CrN

Computed at

2024-08-14 15:42:57.101285

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: agm011746544).

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 agm011746544
data_agm011746544
_cell_length_a     7.90700
_cell_length_b     7.90700
_cell_length_c     5.55420
_cell_angle_alpha  71.79456
_cell_angle_beta   71.79456
_cell_angle_gamma  123.40755
_cell_volume       218.00855
_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
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.62821 0.62821 0.15419 1.00000
  Nb4 Nb 0.37179 0.37179 0.84581 1.00000
  Cr1 Cr 0.02404 0.77711 0.39312 1.00000
  Cr2 Cr 0.97596 0.22289 0.60688 1.00000
  Cr3 Cr 0.22289 0.97596 0.60688 1.00000
  Cr4 Cr 0.77711 0.02404 0.39312 1.00000
  N1 N 0.81678 0.18322 0.00000 1.00000
  N2 N 0.75080 0.24920 0.50000 1.00000
  N3 N 0.24920 0.75080 0.50000 1.00000
  N4 N 0.18322 0.81678 0.00000 1.00000
  N5 N 0.34737 0.13867 0.15520 1.00000
  N6 N 0.65263 0.86133 0.84480 1.00000
  N7 N 0.86133 0.65263 0.84480 1.00000
  N8 N 0.13867 0.34737 0.15520 1.00000
  N9 N 0.26920 0.26920 0.58888 1.00000
  N10 N 0.73080 0.73080 0.41112 1.00000
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