Ba3CaTi3O8
Alexandria ALEXAlex-ID: agm005227502 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_56_spg8
Ba2TiO4 Ti2O CaO TiO
2023-05-06 23:50:40.881263
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227502).
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 agm005227502
data_agm005227502
_cell_length_a 5.87113
_cell_length_b 5.87113
_cell_length_c 8.71501
_cell_angle_alpha 74.22078
_cell_angle_beta 74.22078
_cell_angle_gamma 59.71192
_cell_volume 246.32127
_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 0.98177 0.98177 0.00948 1.00000
Ba2 Ba 0.38588 0.38588 0.73791 1.00000
Ba3 Ba 0.58247 0.58247 0.24853 1.00000
Ca1 Ca 0.81461 0.81461 0.46844 1.00000
Ti1 Ti 0.09079 0.09079 0.59755 1.00000
Ti2 Ti 0.29742 0.29742 0.14073 1.00000
Ti3 Ti 0.69245 0.69245 0.85419 1.00000
O1 O 0.98004 0.47576 0.98923 1.00000
O2 O 0.08462 0.56693 0.26588 1.00000
O3 O 0.47576 0.98004 0.98923 1.00000
O4 O 0.56693 0.08462 0.26588 1.00000
O5 O 0.41721 0.90356 0.67474 1.00000
O6 O 0.48509 0.48509 0.98169 1.00000
O7 O 0.90356 0.41721 0.67474 1.00000
O8 O 0.90228 0.90228 0.70390 1.00000
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