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Ti2Cr3CoN6

Alexandria ALEX

Alex-ID: agm033309809 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Cr3CoN6
Alex-ID
agm033309809
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.05
ų
Cell a
6.5929
Å
Cell b
6.5929
Å
Cell c
5.8406
Å
α angle
77.69
°
β angle
77.69
°
γ angle
26.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cr3CoN6
Ti
2.00 · 16.7%
Cr
3.00 · 25.0%
Co
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.9106
eV/atom
Corrected total energy
-110.4262
eV
Raw total energy
-110.4262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.2782
Total magnetisation
9.8792
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti6CrN8 CrN2 CrN Co

Computed at

2024-08-14 21:19:54.127300

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: agm033309809).

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 agm033309809
data_agm033309809
_cell_length_a     6.59286
_cell_length_b     6.59286
_cell_length_c     5.84059
_cell_angle_alpha  77.69045
_cell_angle_beta   77.69045
_cell_angle_gamma  26.37671
_cell_volume       110.04823
_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
  Ti1 Ti 0.84167 0.84167 0.31912 1.00000
  Ti2 Ti 0.15833 0.15833 0.68088 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83591 0.83591 0.83169 1.00000
  Cr3 Cr 0.16409 0.16409 0.16831 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33078 0.33078 0.07623 1.00000
  N2 N 0.66575 0.66575 0.41977 1.00000
  N3 N 0.66922 0.66922 0.92377 1.00000
  N4 N 0.99797 0.99797 0.74410 1.00000
  N5 N 0.00203 0.00203 0.25590 1.00000
  N6 N 0.33425 0.33425 0.58023 1.00000
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