Ti3InO
Alexandria ALEXAlex-ID: agm003131663 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3694_spg12
Ti2In5 Ti2O Ti6In2O
2016-02-27 06:26:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003131663).
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 agm003131663
data_agm003131663
_cell_length_a 22.39836
_cell_length_b 8.76467
_cell_length_c 8.76467
_cell_angle_alpha 160.31149
_cell_angle_beta 160.97343
_cell_angle_gamma 19.02657
_cell_volume 163.31402
_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 0.65688 0.42321 0.57679 1.00000
Ti2 Ti 0.34312 0.57679 0.42321 1.00000
Ti3 Ti 0.02244 0.39755 0.60245 1.00000
Ti4 Ti 0.97756 0.60245 0.39755 1.00000
Ti5 Ti 0.68841 0.55542 0.44458 1.00000
Ti6 Ti 0.31159 0.44458 0.55542 1.00000
O1 O 0.64244 0.02639 0.97361 1.00000
O2 O 0.35756 0.97361 0.02639 1.00000
In1 In 0.79508 0.06556 0.93444 1.00000
In2 In 0.20492 0.93444 0.06556 1.00000
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