Sr8Ni2Br
Alexandria ALEXAlex-ID: agm005995219 · 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
AB2C8_1485_spg12
Sr2Ni2Br Sr
2023-09-28 02:24:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995219).
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 agm005995219
data_agm005995219
_cell_length_a 6.17307
_cell_length_b 9.22970
_cell_length_c 10.46428
_cell_angle_alpha 127.26848
_cell_angle_beta 87.55830
_cell_angle_gamma 90.55510
_cell_volume 473.93865
_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
Sr1 Sr 0.24912 0.79462 0.41795 1.00000
Sr2 Sr 0.75088 0.20537 0.58203 1.00000
Sr3 Sr 0.75693 0.69685 0.08123 1.00000
Sr4 Sr 0.27999 0.09914 0.27241 1.00000
Sr5 Sr 0.24498 0.57928 0.71353 1.00000
Sr6 Sr 0.24308 0.30316 0.91877 1.00000
Sr7 Sr 0.72001 0.90087 0.72757 1.00000
Sr8 Sr 0.75502 0.42072 0.28645 1.00000
Ni1 Ni 0.24961 0.20439 0.59702 1.00000
Ni2 Ni 0.75039 0.79560 0.40296 1.00000
Br1 Br 1.00000 1.00000 0.99999 1.00000
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