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Ti6S2N

Alexandria ALEX

Alex-ID: agm005774140 · Space group: C2/m (#12)

Basic Information

Formula
Ti6S2N
Alex-ID
agm005774140
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.39
ų
Cell a
3.2132
Å
Cell b
5.2932
Å
Cell c
7.6165
Å
α angle
91.34
°
β angle
90.00
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6S2N
Ti
6.00 · 66.7%
S
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.3239
eV/atom
Corrected total energy
-75.4922
eV
Raw total energy
-74.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3662
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_294_spg12

Decomposition

Ti2S Ti2N

Computed at

2023-07-08 23:56:22.426327

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: agm005774140).

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 agm005774140
data_agm005774140
_cell_length_a     3.21317
_cell_length_b     5.29317
_cell_length_c     7.61652
_cell_angle_alpha  91.33714
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66921
_cell_volume       123.39265
_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 0.86610 0.73220 0.45043 1.00000
  Ti2 Ti 0.13390 0.26780 0.54957 1.00000
  Ti3 Ti 0.85629 0.71259 0.06175 1.00000
  Ti4 Ti 0.14371 0.28741 0.93825 1.00000
  Ti5 Ti 0.55437 0.10874 0.23888 1.00000
  Ti6 Ti 0.44563 0.89126 0.76112 1.00000
  S1 S 0.24364 0.48728 0.25082 1.00000
  S2 S 0.75636 0.51272 0.74918 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
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