CaTiFe5O8
Alexandria ALEXAlex-ID: agm005225052 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5D8_16_spg2
CaTiO3 FeO
2023-05-07 02:31:11.284763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225052).
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 agm005225052
data_agm005225052
_cell_length_a 5.74432
_cell_length_b 6.20453
_cell_length_c 6.39704
_cell_angle_alpha 121.74168
_cell_angle_beta 81.52567
_cell_angle_gamma 107.34290
_cell_volume 185.06658
_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 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Fe1 Fe 0.50760 0.09684 0.82003 1.00000
Fe2 Fe 0.49240 0.90316 0.17997 1.00000
Fe3 Fe 0.00000 0.50000 0.00000 1.00000
Fe4 Fe 0.00000 0.50000 0.50000 1.00000
Fe5 Fe 0.50000 0.50000 0.50000 1.00000
O1 O 0.80086 0.26378 0.68376 1.00000
O2 O 0.78778 0.79665 0.20693 1.00000
O3 O 0.80779 0.77264 0.63231 1.00000
O4 O 0.30233 0.75736 0.82186 1.00000
O5 O 0.19914 0.73622 0.31624 1.00000
O6 O 0.21222 0.20335 0.79307 1.00000
O7 O 0.19221 0.22736 0.36769 1.00000
O8 O 0.69767 0.24264 0.17814 1.00000
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