Ho3TeS3
Alexandria ALEXAlex-ID: agm003548801 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_293_spg148
Ho3S4 Ho5S6 Ho2Te3
2022-04-04 10:26:41.752485
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548801).
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 agm003548801
data_agm003548801
_cell_length_a 7.85745
_cell_length_b 7.85745
_cell_length_c 8.42896
_cell_angle_alpha 62.21867
_cell_angle_beta 62.21867
_cell_angle_gamma 60.00000
_cell_volume 379.83917
_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 0.29031 0.52227 0.29722 1.00000
Ho2 Ho 0.89020 0.29031 0.29722 1.00000
Ho3 Ho 0.52227 0.89020 0.29722 1.00000
Ho4 Ho 0.47773 0.10980 0.70278 1.00000
Ho5 Ho 0.10980 0.70969 0.70278 1.00000
Ho6 Ho 0.70969 0.47773 0.70278 1.00000
Te1 Te 0.32939 0.32939 0.01183 1.00000
Te2 Te 0.67061 0.67061 0.98817 1.00000
S1 S 0.38097 0.83841 0.66988 1.00000
S2 S 0.83841 0.11074 0.66988 1.00000
S3 S 0.11074 0.38097 0.66988 1.00000
S4 S 0.88926 0.61903 0.33012 1.00000
S5 S 0.16159 0.88926 0.33012 1.00000
S6 S 0.61903 0.16159 0.33012 1.00000
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