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Ti6CSe2

Alexandria ALEX

Alex-ID: agm005774110 · Space group: C2/m (#12)

Basic Information

Formula
Ti6CSe2
Alex-ID
agm005774110
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.89
ų
Cell a
3.3129
Å
Cell b
5.3729
Å
Cell c
7.9664
Å
α angle
90.52
°
β angle
90.00
°
γ angle
107.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6CSe2
Ti
6.00 · 66.7%
C
1.00 · 11.1%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-70.5178
eV
Raw total energy
-70.5178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
6.9147
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_294_spg12

Decomposition

Ti3Se Ti3CSe

Computed at

2023-07-06 15:11:57.578626

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: agm005774110).

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 agm005774110
data_agm005774110
_cell_length_a     3.31289
_cell_length_b     5.37294
_cell_length_c     7.96642
_cell_angle_alpha  90.51704
_cell_angle_beta   90.00000
_cell_angle_gamma  107.95646
_cell_volume       134.88894
_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 0.87043 0.74086 0.45465 1.00000
  Ti2 Ti 0.12957 0.25914 0.54535 1.00000
  Ti3 Ti 0.86183 0.72367 0.05409 1.00000
  Ti4 Ti 0.13817 0.27633 0.94591 1.00000
  Ti5 Ti 0.54565 0.09129 0.23891 1.00000
  Ti6 Ti 0.45435 0.90871 0.76109 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24902 0.49805 0.24990 1.00000
  Se2 Se 0.75098 0.50195 0.75010 1.00000
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