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Ca3Nb2CrN6

Alexandria ALEX

Alex-ID: agm035171908 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Nb2CrN6
Alex-ID
agm035171908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.76
ų
Cell a
7.3654
Å
Cell b
7.3654
Å
Cell c
6.6031
Å
α angle
73.32
°
β angle
73.32
°
γ angle
25.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Nb2CrN6
Ca
3.00 · 25.0%
Nb
2.00 · 16.7%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-1.1977
eV/atom
Corrected total energy
-97.8564
eV
Raw total energy
-97.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
1.9697
Total magnetisation
2.3696
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Ca2CrN3 CaNbN2 NbN

Computed at

2024-10-22 13:37:51.828913

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: agm035171908).

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 agm035171908
data_agm035171908
_cell_length_a     7.36538
_cell_length_b     7.36538
_cell_length_c     6.60312
_cell_angle_alpha  73.31591
_cell_angle_beta   73.31591
_cell_angle_gamma  25.01157
_cell_volume       144.75564
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.16521 0.16521 0.16694 1.00000
  Ca3 Ca 0.83479 0.83479 0.83306 1.00000
  Nb1 Nb 0.15905 0.15905 0.67744 1.00000
  Nb2 Nb 0.84095 0.84095 0.32256 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65743 0.65743 0.89981 1.00000
  N2 N 0.32700 0.32700 0.55858 1.00000
  N3 N 0.34257 0.34257 0.10019 1.00000
  N4 N 0.99085 0.99085 0.22697 1.00000
  N5 N 0.00915 0.00915 0.77303 1.00000
  N6 N 0.67300 0.67300 0.44142 1.00000
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