Ca3Ag6Sn5
Alexandria ALEXAlex-ID: agm005705489 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C6_14_spg71
Ag3Sn CaAgSn Sn
2023-06-30 07:00:42.530496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705489).
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 agm005705489
data_agm005705489
_cell_length_a 4.74705
_cell_length_b 8.85936
_cell_length_c 8.85936
_cell_angle_alpha 70.17163
_cell_angle_beta 74.45996
_cell_angle_gamma 74.45996
_cell_volume 331.18003
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.69940 0.30060 0.30060 1.00000
Ca3 Ca 0.30060 0.69940 0.69940 1.00000
Ag1 Ag 0.50000 0.67906 0.32094 1.00000
Ag2 Ag 0.50000 0.32094 0.67906 1.00000
Ag3 Ag 0.86780 0.41387 0.85053 1.00000
Ag4 Ag 0.13220 0.58613 0.14947 1.00000
Ag5 Ag 0.86780 0.85053 0.41387 1.00000
Ag6 Ag 0.13220 0.14947 0.58613 1.00000
Sn1 Sn 0.66275 0.69454 0.97996 1.00000
Sn2 Sn 0.33725 0.30546 0.02004 1.00000
Sn3 Sn 0.66275 0.97996 0.69454 1.00000
Sn4 Sn 0.33725 0.02004 0.30546 1.00000
Sn5 Sn 0.00000 0.50000 0.50000 1.00000
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