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Cr2Co3N4

Alexandria ALEX

Alex-ID: agm005270702 · Space group: C2/c (#15)

Basic Information

Formula
Cr2Co3N4
Alex-ID
agm005270702
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
164.30
ų
Cell a
5.5443
Å
Cell b
5.5443
Å
Cell c
5.4281
Å
α angle
89.78
°
β angle
89.78
°
γ angle
79.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Co3N4
Cr
4.00 · 22.2%
Co
6.00 · 33.3%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-148.2456
eV
Raw total energy
-148.2456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4910
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3C4_18_spg15

Decomposition

CrN2 Co

Computed at

2023-05-07 15:26:08.874623

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: agm005270702).

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 agm005270702
data_agm005270702
_cell_length_a     5.54433
_cell_length_b     5.54433
_cell_length_c     5.42811
_cell_angle_alpha  89.78397
_cell_angle_beta   89.78397
_cell_angle_gamma  79.95675
_cell_volume       164.29888
_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 0.55494 0.81114 0.34933 1.00000
  Cr2 Cr 0.18886 0.44506 0.15067 1.00000
  Cr3 Cr 0.44506 0.18886 0.65067 1.00000
  Cr4 Cr 0.81114 0.55494 0.84933 1.00000
  Co1 Co 0.77407 0.98405 0.99116 1.00000
  Co2 Co 0.01595 0.22593 0.50884 1.00000
  Co3 Co 0.22593 0.01595 0.00884 1.00000
  Co4 Co 0.98405 0.77407 0.49116 1.00000
  Co5 Co 0.65785 0.34215 0.25000 1.00000
  Co6 Co 0.34215 0.65785 0.75000 1.00000
  N1 N 0.72691 0.06346 0.47289 1.00000
  N2 N 0.93654 0.27309 0.02711 1.00000
  N3 N 0.27309 0.93654 0.52711 1.00000
  N4 N 0.06346 0.72691 0.97289 1.00000
  N5 N 0.54873 0.75817 0.00798 1.00000
  N6 N 0.24183 0.45127 0.49202 1.00000
  N7 N 0.45127 0.24183 0.99202 1.00000
  N8 N 0.75817 0.54873 0.50798 1.00000
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