Cs5NiO4
Alexandria ALEXAlex-ID: agm006109366 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_587_spg59
Cs3O4 Cs8Ni3O8 Cs2O
2023-10-19 17:23:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006109366).
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 agm006109366
data_agm006109366
_cell_length_a 7.53378
_cell_length_b 9.31583
_cell_length_c 8.20130
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 575.59522
_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 0.74249 0.20477 0.25213 1.00000
Cs2 Cs 0.74249 0.20477 0.74787 1.00000
Cs3 Cs 0.09927 0.00000 0.50000 1.00000
Cs4 Cs 0.74249 0.79523 0.25213 1.00000
Cs5 Cs 0.74249 0.79523 0.74787 1.00000
Cs6 Cs 0.25751 0.70477 0.24787 1.00000
Cs7 Cs 0.25751 0.70477 0.75213 1.00000
Cs8 Cs 0.90073 0.50000 0.00000 1.00000
Cs9 Cs 0.25751 0.29523 0.75213 1.00000
Cs10 Cs 0.25751 0.29523 0.24787 1.00000
Ni1 Ni 0.15653 0.00000 0.00000 1.00000
Ni2 Ni 0.84347 0.50000 0.50000 1.00000
O1 O 0.02480 0.17907 0.00000 1.00000
O2 O 0.29149 0.00000 0.19692 1.00000
O3 O 0.29149 0.00000 0.80308 1.00000
O4 O 0.02480 0.82093 0.00000 1.00000
O5 O 0.97520 0.67907 0.50000 1.00000
O6 O 0.70851 0.50000 0.30308 1.00000
O7 O 0.70851 0.50000 0.69692 1.00000
O8 O 0.97520 0.32093 0.50000 1.00000
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