TiFe(BiO3)2
Alexandria ALEXAlex-ID: agm005239719 · Space group: C222 (#21)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2103_spg21
Ti(FeO2)2 Bi2O3 TiBi2O5
2023-04-21 12:58:44.849964
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239719).
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
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# CIF generated by HEAS from Alexandria entry agm005239719
data_agm005239719
_cell_length_a 5.15140
_cell_length_b 4.58836
_cell_length_c 6.98037
_cell_angle_alpha 109.17955
_cell_angle_beta 90.91328
_cell_angle_gamma 89.99926
_cell_volume 155.81147
_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 0.16862 0.37014 0.44581 1.00000
Fe1 Fe 0.66855 0.87346 0.44576 1.00000
Bi1 Bi 0.91922 0.86428 0.94280 1.00000
Bi2 Bi 0.41844 0.36734 0.94881 1.00000
O1 O 0.00472 0.36344 0.94207 1.00000
O2 O 0.39539 0.53414 0.30374 1.00000
O3 O 0.39891 0.20781 0.59036 1.00000
O4 O 0.33294 0.86719 0.94946 1.00000
O5 O 0.93850 0.06320 0.30128 1.00000
O6 O 0.94170 0.67600 0.58791 1.00000
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