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Ti3C2N

Alexandria ALEX

Alex-ID: agm017277228 · Space group: C2/c (#15)

Basic Information

Formula
Ti3C2N
Alex-ID
agm017277228
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
119.84
ų
Cell a
5.2755
Å
Cell b
5.2755
Å
Cell c
5.2759
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3C2N
Ti
6.00 · 50.0%
C
4.00 · 33.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2092
eV/atom
Corrected total energy
-114.6804
eV
Raw total energy
-114.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Ti3C2N

Computed at

2025-04-15 04:29:21

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: agm017277228).

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 agm017277228
data_agm017277228
_cell_length_a     5.27547
_cell_length_b     5.27547
_cell_length_c     5.27594
_cell_angle_alpha  80.38472
_cell_angle_beta   99.61528
_cell_angle_gamma  59.98841
_cell_volume       119.83882
_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 0.16632 0.66687 0.50082 1.00000
  Ti2 Ti 0.33313 0.83368 0.00082 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.83368 0.33313 0.49918 1.00000
  Ti5 Ti 0.00000 0.50000 0.00000 1.00000
  Ti6 Ti 0.66687 0.16632 0.99918 1.00000
  C1 C 0.91634 0.91634 0.75000 1.00000
  C2 C 0.24970 0.24970 0.75000 1.00000
  C3 C 0.08366 0.08366 0.25000 1.00000
  C4 C 0.75030 0.75030 0.25000 1.00000
  N1 N 0.58416 0.58416 0.75000 1.00000
  N2 N 0.41584 0.41584 0.25000 1.00000
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