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Ti2(CN2)3

Alexandria ALEX

Alex-ID: agm005508611 · Space group: C2/m (#12)

Basic Information

Formula
Ti2(CN2)3
Alex-ID
agm005508611
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.50
ų
Cell a
6.9767
Å
Cell b
3.2945
Å
Cell c
5.0235
Å
α angle
90.00
°
β angle
83.81
°
γ angle
76.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(CN2)3
Ti
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.5003
eV/atom
Corrected total energy
-96.6801
eV
Raw total energy
-96.6801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.1316
Total magnetisation
1.7792
μB

Additional Information

Prototype ID

A2B3C6_69_spg12

Decomposition

Ti5N6 N2 C

Computed at

2023-03-15 10:35:41.689640

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: agm005508611).

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 agm005508611
data_agm005508611
_cell_length_a     6.97673
_cell_length_b     3.29446
_cell_length_c     5.02346
_cell_angle_alpha  90.00001
_cell_angle_beta   83.80532
_cell_angle_gamma  76.34333
_cell_volume       111.50385
_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 0.25921 0.87040 0.93862 1.00000
  Ti2 Ti 0.74079 0.12960 0.06138 1.00000
  C1 C 0.65750 0.67125 0.58984 1.00000
  C2 C 0.34250 0.32875 0.41016 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.31072 0.34464 0.65280 1.00000
  N2 N 0.68928 0.65536 0.34720 1.00000
  N3 N 0.38263 0.30868 0.16159 1.00000
  N4 N 0.61737 0.69132 0.83841 1.00000
  N5 N 0.02656 0.98672 0.25318 1.00000
  N6 N 0.97344 0.01328 0.74682 1.00000
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