Ca4S8Cl
Alexandria ALEXAlex-ID: agm098002960 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1347_spg6
CaS11 CaS CaCl2
2025-06-22 14:59:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098002960).
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 agm098002960
data_agm098002960
_cell_length_a 3.94523
_cell_length_b 10.14343
_cell_length_c 10.61398
_cell_angle_alpha 56.31868
_cell_angle_beta 68.20081
_cell_angle_gamma 90.02927
_cell_volume 316.24312
_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
Ca1 Ca 0.00142 0.05571 0.84491 1.00000
Ca2 Ca 0.01011 0.62098 0.83575 1.00000
Ca3 Ca 0.91176 0.65035 0.43407 1.00000
Ca4 Ca 0.01890 0.05814 0.32774 1.00000
S1 S 0.65003 0.32154 0.19681 1.00000
S2 S 0.59006 0.60263 0.25513 1.00000
S3 S 0.44304 0.37887 0.90248 1.00000
S4 S 0.71407 0.05069 0.63218 1.00000
S5 S 0.35736 0.80958 0.48904 1.00000
S6 S 0.46348 0.35641 0.38274 1.00000
S7 S 0.61796 0.32550 0.72783 1.00000
S8 S 0.48495 0.81150 0.86136 1.00000
Cl1 Cl 0.23687 0.95810 0.10997 1.00000
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