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Cr(CoN)3

Alexandria ALEX

Alex-ID: agm005244229 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cr(CoN)3
Alex-ID
agm005244229
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
136.27
ų
Cell a
6.3672
Å
Cell b
6.3672
Å
Cell c
3.8816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CoN)3
Cr
2.00 · 14.3%
Co
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-0.0597
eV/atom
Corrected total energy
-110.5400
eV
Raw total energy
-110.5400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1201
eV
DOS at Fermi level
11.1437
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C3_18_spg176

Decomposition

CrCo3N4 CrN2 Co

Computed at

2023-05-06 17:55:58.967103

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: agm005244229).

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 agm005244229
data_agm005244229
_cell_length_a     6.36723
_cell_length_b     6.36723
_cell_length_c     3.88162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01223
_cell_volume       136.26708
_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
  Cr1 Cr 0.66668 0.33332 0.75000 1.00000
  Cr2 Cr 0.33332 0.66668 0.25000 1.00000
  Co1 Co 0.35916 0.17955 0.25000 1.00000
  Co2 Co 0.82045 0.64084 0.25000 1.00000
  Co3 Co 0.82045 0.17955 0.25000 1.00000
  Co4 Co 0.64084 0.82045 0.75000 1.00000
  Co5 Co 0.17955 0.35916 0.75000 1.00000
  Co6 Co 0.17955 0.82045 0.75000 1.00000
  N1 N 0.33902 0.16958 0.75000 1.00000
  N2 N 0.83042 0.66098 0.75000 1.00000
  N3 N 0.83049 0.16951 0.75000 1.00000
  N4 N 0.66098 0.83042 0.25000 1.00000
  N5 N 0.16958 0.33902 0.25000 1.00000
  N6 N 0.16951 0.83049 0.25000 1.00000
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