Ca2Pm2Sn7
Alexandria ALEXAlex-ID: agm003323391 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_244_spg65
Ca2PmSn9 PmSn2 CaSn
2022-01-24 02:39:25.703307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003323391).
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
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# CIF generated by HEAS from Alexandria entry agm003323391
data_agm003323391
_cell_length_a 7.11466
_cell_length_b 7.24644
_cell_length_c 7.11466
_cell_angle_alpha 89.99994
_cell_angle_beta 99.92774
_cell_angle_gamma 90.00006
_cell_volume 361.31021
_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 0.81758 0.50000 0.81758 1.00000
Ca2 Ca 0.18242 0.50000 0.18242 1.00000
Pm1 Pm 0.71081 0.99998 0.28919 1.00000
Pm2 Pm 0.28919 0.00002 0.71081 1.00000
Sn1 Sn 0.99979 0.29707 0.50034 1.00000
Sn2 Sn 0.50034 0.70293 0.99979 1.00000
Sn3 Sn 0.00021 0.70293 0.49966 1.00000
Sn4 Sn 0.49966 0.29707 0.00021 1.00000
Sn5 Sn 0.00000 0.00000 0.00000 1.00000
Sn6 Sn 0.50022 0.69615 0.49978 1.00000
Sn7 Sn 0.49978 0.30385 0.50022 1.00000
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