CrSnSe2
Alexandria ALEXAlex-ID: agm005802129 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_864_spg12
SnSe Cr2Se3 Sn
2023-07-11 23:49:40.639410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802129).
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 agm005802129
data_agm005802129
_cell_length_a 3.64183
_cell_length_b 6.38750
_cell_length_c 9.22900
_cell_angle_alpha 103.18008
_cell_angle_beta 90.00068
_cell_angle_gamma 106.56268
_cell_volume 199.87162
_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
Cr1 Cr 0.13643 0.27286 0.89454 1.00000
Cr2 Cr 0.86357 0.72714 0.10546 1.00000
Sn1 Sn 0.64575 0.29149 0.41120 1.00000
Sn2 Sn 0.35425 0.70851 0.58880 1.00000
Se1 Se 0.65477 0.30953 0.08422 1.00000
Se2 Se 0.41172 0.82345 0.29905 1.00000
Se3 Se 0.58828 0.17655 0.70095 1.00000
Se4 Se 0.34523 0.69047 0.91578 1.00000
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