Ho8SiSe3S4
Alexandria ALEXAlex-ID: agm004716623 · 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
AB3C4D8_20_spg12
Ho2SeS Ho4SiSe3 Ho4SiS3
2022-07-14 08:32:21.555187
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004716623).
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 agm004716623
data_agm004716623
_cell_length_a 7.96649
_cell_length_b 7.96795
_cell_length_c 7.96616
_cell_angle_alpha 119.99420
_cell_angle_beta 120.00161
_cell_angle_gamma 89.99984
_cell_volume 357.58221
_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
Ho1 Ho 0.24705 0.76070 0.01364 1.00000
Ho2 Ho 0.24705 0.76069 0.49410 1.00000
Ho3 Ho 0.24165 0.22498 0.48330 1.00000
Ho4 Ho 0.76659 0.76070 0.01364 1.00000
Ho5 Ho 0.23341 0.23930 0.98636 1.00000
Ho6 Ho 0.75835 0.77502 0.51670 1.00000
Ho7 Ho 0.75295 0.23931 0.50590 1.00000
Ho8 Ho 0.75295 0.23930 0.98636 1.00000
Si1 Si 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.50000 0.50000 0.50000 1.00000
Se3 Se 0.00000 0.50000 0.50000 1.00000
S1 S 0.50000 0.00000 0.00000 1.00000
S2 S 0.50000 0.00000 0.50000 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.00000 0.00000 0.50000 1.00000
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