Fe(CoO2)2
Alexandria ALEXAlex-ID: agm095987549 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_179_spg10
Fe2O3 CoO Co3O4
2025-04-11 10:47:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095987549).
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 agm095987549
data_agm095987549
_cell_length_a 2.96947
_cell_length_b 5.05903
_cell_length_c 5.22219
_cell_angle_alpha 83.95671
_cell_angle_beta 89.04315
_cell_angle_gamma 85.76320
_cell_volume 77.79866
_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
Fe1 Fe 1.00000 0.49998 0.99998 1.00000
Co1 Co 0.99997 0.00000 0.00000 1.00000
Co2 Co 0.49999 0.00005 0.50002 1.00000
O1 O 0.46197 0.73250 0.15051 1.00000
O2 O 0.00916 0.80698 0.71350 1.00000
O3 O 0.99085 0.19301 0.28650 1.00000
O4 O 0.53806 0.26747 0.84948 1.00000
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