NiS4Br
Alexandria ALEXAlex-ID: agm005797367 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3596_spg15
S5Br2 S8Br Ni3S4
2023-07-31 15:11:51.087454
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005797367).
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 agm005797367
data_agm005797367
_cell_length_a 6.20932
_cell_length_b 8.43632
_cell_length_c 8.62548
_cell_angle_alpha 48.33450
_cell_angle_beta 53.22805
_cell_angle_gamma 60.79456
_cell_volume 267.30223
_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 0.65469 0.90471 0.19058 1.00000
Ni2 Ni 0.34531 0.09529 0.80942 1.00000
S1 S 0.40124 0.01374 0.43537 1.00000
S2 S 0.66340 0.55088 0.43537 1.00000
S3 S 0.15683 0.81137 0.15356 1.00000
S4 S 0.18960 0.03506 0.15356 1.00000
S5 S 0.59876 0.98626 0.56463 1.00000
S6 S 0.33660 0.44912 0.56463 1.00000
S7 S 0.84317 0.18863 0.84644 1.00000
S8 S 0.81040 0.96494 0.84644 1.00000
Br1 Br 0.17944 0.42945 0.14111 1.00000
Br2 Br 0.82056 0.57055 0.85889 1.00000
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