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Ti8C4O3

Alexandria ALEX

Alex-ID: agm005698499 · Space group: C2/m (#12)

Basic Information

Formula
Ti8C4O3
Alex-ID
agm005698499
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.10
ų
Cell a
6.1004
Å
Cell b
6.1010
Å
Cell c
6.1010
Å
α angle
90.22
°
β angle
120.03
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8C4O3
Ti
8.00 · 53.3%
C
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.6784
eV/atom
Corrected total energy
-140.1053
eV
Raw total energy
-137.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ti6C3O2 Ti2CO

Computed at

2023-06-29 17:53:20.760859

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: agm005698499).

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 agm005698499
data_agm005698499
_cell_length_a     6.10038
_cell_length_b     6.10099
_cell_length_c     6.10099
_cell_angle_alpha  90.21634
_cell_angle_beta   120.03207
_cell_angle_gamma  120.03207
_cell_volume       160.09929
_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 0.48242 0.23378 0.23378 1.00000
  Ti2 Ti 0.00000 0.75848 0.24152 1.00000
  Ti3 Ti 0.00164 0.24490 0.24490 1.00000
  Ti4 Ti 0.50000 0.76236 0.23764 1.00000
  Ti5 Ti 0.50000 0.23764 0.76236 1.00000
  Ti6 Ti 0.99836 0.75510 0.75510 1.00000
  Ti7 Ti 1.00000 0.24152 0.75848 1.00000
  Ti8 Ti 0.51758 0.76622 0.76622 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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