Ba2CaTi3O9
Alexandria ALEXAlex-ID: agm044752767 · Space group: Cmm2 (#35)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_171_spg65
CaTiO3 BaTiO3
2024-08-25 00:01:33.754968
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044752767).
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 agm044752767
data_agm044752767
_cell_length_a 8.78058
_cell_length_b 8.78058
_cell_length_c 4.28625
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 142.95866
_cell_volume 199.06829
_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
Ba1 Ba 0.16680 0.83320 0.00391 1.00000
Ba2 Ba 0.83320 0.16680 0.00391 1.00000
Ca1 Ca 0.50000 0.50000 0.11705 1.00000
Ti1 Ti 0.66411 0.33589 0.52526 1.00000
Ti2 Ti 0.33589 0.66411 0.52526 1.00000
Ti3 Ti 0.00000 0.00000 0.52271 1.00000
O1 O 0.65911 0.34089 0.94560 1.00000
O2 O 0.34089 0.65911 0.94560 1.00000
O3 O 0.00000 0.00000 0.94105 1.00000
O4 O 0.82950 0.66606 0.44870 1.00000
O5 O 0.50000 0.00000 0.47641 1.00000
O6 O 0.17050 0.33394 0.44870 1.00000
O7 O 0.33394 0.17050 0.44870 1.00000
O8 O 0.00000 0.50000 0.47641 1.00000
O9 O 0.66606 0.82950 0.44870 1.00000
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