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Ti8C6O

Alexandria ALEX

Alex-ID: agm006010046 · Space group: P-3 (#147)

Basic Information

Formula
Ti8C6O
Alex-ID
agm006010046
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
177.45
ų
Cell a
3.1835
Å
Cell b
8.0227
Å
Cell c
8.0227
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8C6O
Ti
8.00 · 53.3%
C
6.00 · 40.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4448
eV/atom
Formation energy
-0.6852
eV/atom
Corrected total energy
-133.7394
eV
Raw total energy
-133.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Ti6C5O Ti6C3O2 Ti6C5

Computed at

2023-08-31 01:09:22.913722

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: agm006010046).

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 agm006010046
data_agm006010046
_cell_length_a     3.18346
_cell_length_b     8.02270
_cell_length_c     8.02270
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.44815
_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 0.74228 0.96912 0.32577 1.00000
  Ti2 Ti 0.74228 0.67423 0.64335 1.00000
  Ti3 Ti 0.74228 0.35665 0.03088 1.00000
  Ti4 Ti 0.25772 0.03088 0.67423 1.00000
  Ti5 Ti 0.25772 0.32577 0.35665 1.00000
  Ti6 Ti 0.25772 0.64335 0.96912 1.00000
  Ti7 Ti 0.74849 0.33333 0.66667 1.00000
  Ti8 Ti 0.25151 0.66667 0.33333 1.00000
  C1 C 0.75501 0.66627 0.13884 1.00000
  C2 C 0.75501 0.86116 0.52743 1.00000
  C3 C 0.75501 0.47257 0.33373 1.00000
  C4 C 0.24499 0.33373 0.86116 1.00000
  C5 C 0.24499 0.13884 0.47257 1.00000
  C6 C 0.24499 0.52743 0.66627 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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