Ti8C3O4
Alexandria ALEXAlex-ID: agm005705022 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_7_spg166
Ti6C3O2 TiO
2023-06-29 17:52:51.750138
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705022).
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 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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