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Ti3V2CoN6

Alexandria ALEX

Alex-ID: agm034662663 · Space group: C2/m (#12)

Basic Information

Formula
Ti3V2CoN6
Alex-ID
agm034662663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.53
ų
Cell a
6.6111
Å
Cell b
6.6111
Å
Cell c
5.8290
Å
α angle
79.23
°
β angle
79.23
°
γ angle
25.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V2CoN6
Ti
3.00 · 25.0%
V
2.00 · 16.7%
Co
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-1.3173
eV/atom
Corrected total energy
-112.5680
eV
Raw total energy
-112.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.0619
Total magnetisation
1.1941
μB

Additional Information

Prototype ID

AB2C3D6_259_spg12

Decomposition

Ti5N6 VN Co CoN

Computed at

2024-10-15 12:57:15.544995

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: agm034662663).

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 agm034662663
data_agm034662663
_cell_length_a     6.61114
_cell_length_b     6.61114
_cell_length_c     5.82901
_cell_angle_alpha  79.22976
_cell_angle_beta   79.22976
_cell_angle_gamma  25.97962
_cell_volume       109.53054
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.84231 0.84231 0.34988 1.00000
  Ti3 Ti 0.15769 0.15769 0.65012 1.00000
  V1 V 0.82306 0.82306 0.85644 1.00000
  V2 V 0.17694 0.17694 0.14356 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  N1 N 0.32717 0.32717 0.60100 1.00000
  N2 N 0.66235 0.66235 0.90532 1.00000
  N3 N 0.67283 0.67283 0.39900 1.00000
  N4 N 0.00770 0.00770 0.25014 1.00000
  N5 N 0.99230 0.99230 0.74986 1.00000
  N6 N 0.33765 0.33765 0.09468 1.00000
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