Ac2SnSe
Alexandria ALEXAlex-ID: agm005671812 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_790_spg15
Ac3SnSe2 AcSn
2023-07-14 17:43:02.121088
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671812).
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 agm005671812
data_agm005671812
_cell_length_a 6.60395
_cell_length_b 6.60352
_cell_length_c 13.22528
_cell_angle_alpha 89.99348
_cell_angle_beta 90.00087
_cell_angle_gamma 90.00644
_cell_volume 576.74549
_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
Ac1 Ac 0.74968 0.00005 0.87867 1.00000
Ac2 Ac 0.25032 0.99995 0.12133 1.00000
Ac3 Ac 0.74982 0.49999 0.62135 1.00000
Ac4 Ac 0.25018 0.50001 0.37865 1.00000
Ac5 Ac 0.75036 0.50004 0.12869 1.00000
Ac6 Ac 0.24964 0.49996 0.87131 1.00000
Ac7 Ac 0.75023 0.99995 0.37137 1.00000
Ac8 Ac 0.24977 0.00005 0.62863 1.00000
Sn1 Sn 0.25022 0.99999 0.37497 1.00000
Sn2 Sn 0.74978 0.00001 0.62503 1.00000
Sn3 Sn 0.25037 0.49996 0.12496 1.00000
Sn4 Sn 0.74963 0.50004 0.87504 1.00000
Se1 Se 0.24989 0.50015 0.62497 1.00000
Se2 Se 0.75011 0.49985 0.37503 1.00000
Se3 Se 0.24969 0.99987 0.87497 1.00000
Se4 Se 0.75031 0.00013 0.12503 1.00000
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