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Ti8C3O4

Alexandria ALEX

Alex-ID: agm005705022 · Space group: R-3m (#166)

Basic Information

Formula
Ti8C3O4
Alex-ID
agm005705022
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.22
ų
Cell a
6.0998
Å
Cell b
6.0998
Å
Cell c
6.3747
Å
α angle
61.42
°
β angle
61.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8C3O4
Ti
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-1.7772
eV/atom
Corrected total energy
-137.3224
eV
Raw total energy
-134.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0985
eV
DOS at Fermi level
10.5196
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ti6C3O2 TiO

Computed at

2023-06-29 17:52:51.750138

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: agm005705022).

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 agm005705022
data_agm005705022
_cell_length_a     6.09981
_cell_length_b     6.09981
_cell_length_c     6.37473
_cell_angle_alpha  61.41661
_cell_angle_beta   61.41662
_cell_angle_gamma  60.00001
_cell_volume       171.21947
_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 0.23781 0.23781 0.28656 1.00000
  Ti2 Ti 0.23751 0.74347 0.27554 1.00000
  Ti3 Ti 0.74348 0.74348 0.27554 1.00000
  Ti4 Ti 0.74347 0.23751 0.27554 1.00000
  Ti5 Ti 0.76219 0.76219 0.71344 1.00000
  Ti6 Ti 0.76249 0.25653 0.72446 1.00000
  Ti7 Ti 0.25652 0.25652 0.72446 1.00000
  Ti8 Ti 0.25653 0.76249 0.72446 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.35528 0.35528 0.93415 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.64472 0.64472 0.06585 1.00000
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