Hf(AgS)5
Alexandria ALEXAlex-ID: agm003673357 · 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
AB5C5_41_spg12
HfS3 Ag2S HfS2
2022-04-09 17:44:57.230431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673357).
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 agm003673357
data_agm003673357
_cell_length_a 5.04509
_cell_length_b 6.69601
_cell_length_c 7.40033
_cell_angle_alpha 104.45181
_cell_angle_beta 90.00000
_cell_angle_gamma 112.13087
_cell_volume 223.01616
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.63360 0.26719 0.39320 1.00000
Ag2 Ag 0.67044 0.34089 0.82652 1.00000
Ag3 Ag 0.00000 0.00000 0.50000 1.00000
Ag4 Ag 0.32956 0.65911 0.17348 1.00000
Ag5 Ag 0.36640 0.73281 0.60680 1.00000
S1 S 0.85131 0.70261 0.18061 1.00000
S2 S 0.84521 0.69042 0.68098 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.15479 0.30958 0.31902 1.00000
S5 S 0.14869 0.29739 0.81939 1.00000
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