Ho5(CS)2
Alexandria ALEXAlex-ID: agm005567331 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_59_spg64
Ho6C3S2 Ho3CS2 Ho
2023-06-02 11:11:10.417496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005567331).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005567331
data_agm005567331
_cell_length_a 7.07422
_cell_length_b 7.02472
_cell_length_c 7.63036
_cell_angle_alpha 117.40737
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 336.62470
_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 0.00000 0.00000 0.00000 1.00000
Ho2 Ho 0.50000 0.50000 0.00000 1.00000
Ho3 Ho 0.84505 0.77970 0.24546 1.00000
Ho4 Ho 0.15495 0.46576 0.24546 1.00000
Ho5 Ho 0.34505 0.96576 0.24546 1.00000
Ho6 Ho 0.65495 0.27970 0.24546 1.00000
Ho7 Ho 0.15495 0.22030 0.75454 1.00000
Ho8 Ho 0.84505 0.53424 0.75454 1.00000
Ho9 Ho 0.65495 0.03424 0.75454 1.00000
Ho10 Ho 0.34505 0.72030 0.75454 1.00000
C1 C 0.66044 0.83218 1.00000 1.00000
C2 C 0.33956 0.16782 0.00000 1.00000
C3 C 0.16044 0.66782 0.00000 1.00000
C4 C 0.83956 0.33218 1.00000 1.00000
S1 S 0.00000 0.20007 0.40014 1.00000
S2 S 0.50000 0.70007 0.40014 1.00000
S3 S 0.00000 0.79993 0.59986 1.00000
S4 S 0.50000 0.29993 0.59986 1.00000
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