Ba2NiClO2
Alexandria ALEXAlex-ID: agm002169366 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_11_spg166
Ba2Cl2O NiO BaO Ni
2018-05-25 11:27:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002169366).
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 agm002169366
data_agm002169366
_cell_length_a 4.31269
_cell_length_b 4.34738
_cell_length_c 9.88281
_cell_angle_alpha 76.41236
_cell_angle_beta 77.39716
_cell_angle_gamma 60.26362
_cell_volume 155.25032
_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
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ba1 Ba 0.73917 0.75800 0.76366 1.00000
Ba2 Ba 0.26083 0.24200 0.23634 1.00000
O1 O 0.56956 0.55000 0.31088 1.00000
O2 O 0.43044 0.45000 0.68912 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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