Ca2Fe2O5
Alexandria ALEXAlex-ID: agm005285350 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_109_spg12
Ca(FeO2)2 CaO
2022-12-12 12:01:52.582104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285350).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005285350
data_agm005285350
_cell_length_a 8.40190
_cell_length_b 8.40190
_cell_length_c 5.62014
_cell_angle_alpha 70.78475
_cell_angle_beta 70.78475
_cell_angle_gamma 124.00159
_cell_volume 234.54282
_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 0.63643 0.92356 0.94033 1.00000
Ca2 Ca 0.36357 0.07644 0.05967 1.00000
Ca3 Ca 0.07644 0.36357 0.05967 1.00000
Ca4 Ca 0.92356 0.63643 0.94033 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Fe3 Fe 0.31731 0.31731 0.49983 1.00000
Fe4 Fe 0.68269 0.68269 0.50017 1.00000
O1 O 0.27126 0.72874 0.50000 1.00000
O2 O 0.74987 0.25013 0.00000 1.00000
O3 O 0.25013 0.74987 0.00000 1.00000
O4 O 0.72874 0.27126 0.50000 1.00000
O5 O 0.08873 0.30668 0.50042 1.00000
O6 O 0.91127 0.69332 0.49958 1.00000
O7 O 0.69332 0.91127 0.49958 1.00000
O8 O 0.30668 0.08873 0.50042 1.00000
O9 O 0.66800 0.66800 0.16366 1.00000
O10 O 0.33200 0.33200 0.83634 1.00000
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