Ho5Se2S5
Alexandria ALEXAlex-ID: agm005646950 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_55_spg12
Ho2SeS2 Ho3S4 Ho2Se3
2023-06-19 07:33:15.509836
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646950).
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 agm005646950
data_agm005646950
_cell_length_a 3.80876
_cell_length_b 6.73579
_cell_length_c 11.81003
_cell_angle_alpha 102.94764
_cell_angle_beta 90.00000
_cell_angle_gamma 106.42293
_cell_volume 282.58452
_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 0.11475 0.22949 0.42925 1.00000
Ho2 Ho 0.71008 0.42017 0.81594 1.00000
Ho3 Ho 0.28992 0.57983 0.18406 1.00000
Ho4 Ho 0.88525 0.77051 0.57075 1.00000
Ho5 Ho 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.04142 0.08284 0.78064 1.00000
Se2 Se 0.95858 0.91716 0.21936 1.00000
S1 S 0.50000 0.00000 0.50000 1.00000
S2 S 0.65741 0.31482 0.04996 1.00000
S3 S 0.73813 0.47625 0.35305 1.00000
S4 S 0.26187 0.52375 0.64695 1.00000
S5 S 0.34259 0.68518 0.95004 1.00000
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