BaHoFeNiO5
Alexandria ALEXAlex-ID: agm011114078 · 空间群: I4cm (#108)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE5_9_spg42
Ba6Ho2Fe4O15 Ba(FeO2)2 Ho2O3 NiO
2025-01-15 17:04:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011114078).
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 agm011114078
data_agm011114078
_cell_length_a 8.60370
_cell_length_b 8.60370
_cell_length_c 8.60370
_cell_angle_alpha 142.17621
_cell_angle_beta 142.17621
_cell_angle_gamma 54.56345
_cell_volume 237.84675
_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
Ba1 Ba 0.50998 0.00998 0.50000 1.00000
Ba2 Ba 0.00998 0.50998 0.50000 1.00000
Ho1 Ho 0.74447 0.24447 0.50000 1.00000
Ho2 Ho 0.24447 0.74447 0.50000 1.00000
Fe1 Fe 0.87219 0.87219 0.00000 1.00000
Fe2 Fe 0.37219 0.37219 0.00000 1.00000
Ni1 Ni 0.63056 0.63056 0.00000 1.00000
Ni2 Ni 0.13056 0.13056 0.00000 1.00000
O1 O 0.99567 0.99567 0.00000 1.00000
O2 O 0.49567 0.49567 0.00000 1.00000
O3 O 0.42280 0.39126 0.50000 1.00000
O4 O 0.89126 0.92280 0.50000 1.00000
O5 O 0.92280 0.42280 0.03154 1.00000
O6 O 0.39126 0.89126 0.96846 1.00000
O7 O 0.57103 0.61356 0.50000 1.00000
O8 O 0.11356 0.07103 0.50000 1.00000
O9 O 0.07103 0.57103 0.95747 1.00000
O10 O 0.61356 0.11356 0.04253 1.00000
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