Cs3TiO4
Alexandria ALEXAlex-ID: agm002298302 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1_spg121
Cs6Ti2O7 Cs2O3 Cs2TiO3
2018-09-27 17:48:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298302).
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 agm002298302
data_agm002298302
_cell_length_a 6.22648
_cell_length_b 6.22648
_cell_length_c 7.20039
_cell_angle_alpha 115.62979
_cell_angle_beta 115.62979
_cell_angle_gamma 89.99606
_cell_volume 220.83378
_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
Cs1 Cs 0.25002 0.75009 0.49999 1.00000
Cs2 Cs 0.75009 0.25002 0.49999 1.00000
Cs3 Cs 0.50001 0.50001 0.99997 1.00000
O1 O 0.08121 0.08121 0.81728 1.00000
O2 O 0.91875 0.26399 0.18280 1.00000
O3 O 0.26399 0.91875 0.18280 1.00000
O4 O 0.73594 0.73594 0.81716 1.00000
Ti1 Ti 0.99999 0.99999 0.00000 1.00000
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