CsU(FeO3)2
Alexandria ALEXAlex-ID: agm004976752 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1791_spg15
Fe3O4 Cs2U2O7 FeO
2022-07-29 22:51:50.010103
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976752).
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 agm004976752
data_agm004976752
_cell_length_a 7.98344
_cell_length_b 6.63157
_cell_length_c 6.63157
_cell_angle_alpha 93.81229
_cell_angle_beta 81.03960
_cell_angle_gamma 81.03960
_cell_volume 341.09174
_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
Cs1 Cs 0.25000 0.85562 0.14438 1.00000
Cs2 Cs 0.75000 0.14438 0.85562 1.00000
U1 U 0.25000 0.29377 0.70623 1.00000
U2 U 0.75000 0.70623 0.29377 1.00000
Fe1 Fe 0.43039 0.69582 0.64438 1.00000
Fe2 Fe 0.06961 0.35562 0.30418 1.00000
Fe3 Fe 0.56961 0.30418 0.35562 1.00000
Fe4 Fe 0.93039 0.64438 0.69582 1.00000
O1 O 0.34138 0.98676 0.70310 1.00000
O2 O 0.15862 0.29690 0.01324 1.00000
O3 O 0.65862 0.01324 0.29690 1.00000
O4 O 0.84138 0.70310 0.98676 1.00000
O5 O 0.50830 0.60574 0.31797 1.00000
O6 O 0.99170 0.68203 0.39426 1.00000
O7 O 0.49170 0.39426 0.68203 1.00000
O8 O 0.00830 0.31797 0.60574 1.00000
O9 O 0.18723 0.61984 0.72347 1.00000
O10 O 0.31277 0.27653 0.38016 1.00000
O11 O 0.81277 0.38016 0.27653 1.00000
O12 O 0.68723 0.72347 0.61984 1.00000
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