CaY2(FeO2)4
Alexandria ALEXAlex-ID: agm005284666 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D8_142_spg12
CaFe5O6 CaO Y2O3
2023-05-06 23:53:37.923039
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284666).
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 agm005284666
data_agm005284666
_cell_length_a 6.30743
_cell_length_b 6.30743
_cell_length_c 7.49047
_cell_angle_alpha 56.15472
_cell_angle_beta 56.15472
_cell_angle_gamma 60.36670
_cell_volume 198.09177
_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 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.27893 0.27893 0.02095 1.00000
Y2 Y 0.72107 0.72107 0.97905 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Fe3 Fe 0.00000 0.50000 0.50000 1.00000
Fe4 Fe 0.00000 0.00000 0.50000 1.00000
O1 O 0.17562 0.70710 0.77847 1.00000
O2 O 0.77121 0.77121 0.26224 1.00000
O3 O 0.29290 0.82438 0.22153 1.00000
O4 O 0.75930 0.75930 0.65406 1.00000
O5 O 0.22879 0.22879 0.73776 1.00000
O6 O 0.82438 0.29290 0.22153 1.00000
O7 O 0.70710 0.17562 0.77847 1.00000
O8 O 0.24070 0.24070 0.34594 1.00000
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