Ti2Fe4O9
Alexandria ALEXAlex-ID: agm005282822 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_20_spg9
Ti2FeO5 Ti(FeO2)2 Fe2O3
2023-05-15 09:20:06.469145
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282822).
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 agm005282822
data_agm005282822
_cell_length_a 5.50834
_cell_length_b 5.50834
_cell_length_c 12.71358
_cell_angle_alpha 87.62245
_cell_angle_beta 87.62245
_cell_angle_gamma 55.16369
_cell_volume 316.27458
_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 0.17818 0.20536 0.54520 1.00000
Ti2 Ti 0.20536 0.17818 0.04520 1.00000
Ti3 Ti 0.85693 0.86086 0.72638 1.00000
Ti4 Ti 0.86086 0.85693 0.22638 1.00000
Fe1 Fe 0.14610 0.13664 0.78183 1.00000
Fe2 Fe 0.46412 0.47905 0.61729 1.00000
Fe3 Fe 0.13664 0.14610 0.28183 1.00000
Fe4 Fe 0.47905 0.46412 0.11729 1.00000
Fe5 Fe 0.54379 0.52908 0.88400 1.00000
Fe6 Fe 0.83153 0.80644 0.95389 1.00000
Fe7 Fe 0.52908 0.54379 0.38400 1.00000
Fe8 Fe 0.80644 0.83153 0.45389 1.00000
O1 O 0.12299 0.77331 0.34482 1.00000
O2 O 0.02697 0.63360 0.59786 1.00000
O3 O 0.30183 0.68858 0.75420 1.00000
O4 O 0.26929 0.49973 0.97866 1.00000
O5 O 0.11136 0.46806 0.17593 1.00000
O6 O 0.46806 0.11136 0.67593 1.00000
O7 O 0.49973 0.26929 0.47866 1.00000
O8 O 0.20598 0.90292 0.13740 1.00000
O9 O 0.36352 0.94932 0.92646 1.00000
O10 O 0.68858 0.30183 0.25420 1.00000
O11 O 0.63360 0.02697 0.09786 1.00000
O12 O 0.77331 0.12299 0.84482 1.00000
O13 O 0.42467 0.79341 0.51704 1.00000
O14 O 0.58068 0.84572 0.30905 1.00000
O15 O 0.84572 0.58068 0.80905 1.00000
O16 O 0.79341 0.42467 0.01704 1.00000
O17 O 0.94932 0.36352 0.42646 1.00000
O18 O 0.90292 0.20598 0.63740 1.00000
