Ca3YTi2(CoO6)2
Alexandria ALEXAlex-ID: agm010789701 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
Ca2TiO4 Ca3Y2Ti3O12 Co3O4 Ca2Co3O8 CaTiO3
2024-05-14 22:45:06.467919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010789701).
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 agm010789701
data_agm010789701
_cell_length_a 5.32763
_cell_length_b 5.49204
_cell_length_c 7.64435
_cell_angle_alpha 89.77862
_cell_angle_beta 90.27569
_cell_angle_gamma 90.81735
_cell_volume 223.64354
_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
Ca1 Ca 0.48789 0.44963 0.25176 1.00000
Ca2 Ca 0.01123 0.95490 0.24774 1.00000
Ca3 Ca 0.51088 0.54922 0.75159 1.00000
Y1 Y 0.98540 0.06134 0.75092 1.00000
Ti1 Ti 0.00395 0.51036 0.49641 1.00000
Ti2 Ti 0.50001 0.99715 0.00940 1.00000
Co1 Co 0.00001 0.50347 0.00008 1.00000
Co2 Co 0.49726 0.00107 0.50213 1.00000
O1 O 0.70660 0.27688 0.55207 1.00000
O2 O 0.79680 0.80773 0.95275 1.00000
O3 O 0.29841 0.70137 0.03885 1.00000
O4 O 0.21228 0.20167 0.45788 1.00000
O5 O 0.29517 0.71484 0.45510 1.00000
O6 O 0.20968 0.19382 0.03151 1.00000
O7 O 0.71317 0.28956 0.95515 1.00000
O8 O 0.78950 0.79767 0.55035 1.00000
O9 O 0.58018 0.02031 0.25689 1.00000
O10 O 0.91783 0.51804 0.25695 1.00000
O11 O 0.40483 0.97638 0.73993 1.00000
O12 O 0.07890 0.47458 0.74253 1.00000
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