Ca(SnS2)2
Alexandria ALEXAlex-ID: agm003453089 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_731_spg63
Ca2SnS4 SnS SnS2
2022-02-19 22:36:34.909842
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453089).
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 agm003453089
data_agm003453089
_cell_length_a 3.87950
_cell_length_b 6.63336
_cell_length_c 13.33707
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.00311
_cell_volume 328.21504
_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 0.61321 0.22641 0.75000 1.00000
Ca2 Ca 0.38679 0.77359 0.25000 1.00000
Sn1 Sn 0.13115 0.26229 0.42926 1.00000
Sn2 Sn 0.86885 0.73771 0.92926 1.00000
Sn3 Sn 0.13115 0.26229 0.07074 1.00000
Sn4 Sn 0.86885 0.73771 0.57074 1.00000
S1 S 0.77203 0.54405 0.11613 1.00000
S2 S 0.77203 0.54405 0.38387 1.00000
S3 S 0.22797 0.45595 0.88387 1.00000
S4 S 0.22797 0.45595 0.61613 1.00000
S5 S 0.95556 0.91112 0.75000 1.00000
S6 S 0.04444 0.08888 0.25000 1.00000
S7 S 0.50000 0.00000 0.00000 1.00000
S8 S 0.50000 0.00000 0.50000 1.00000
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