Ti8C6O
Alexandria ALEXAlex-ID: agm006010046 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_9_spg147
Ti6C5O Ti6C3O2 Ti6C5
2023-08-31 01:09:22.913722
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010046).
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
@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…
# 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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