K2Mg2SeS2
Alexandria ALEXAlex-ID: agm004545189 · 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
AB2C2D2_142_spg12
K2MgSe2 K2Mg2S3 MgS
2022-06-22 07:08:30.828422
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004545189).
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 agm004545189
data_agm004545189
_cell_length_a 4.11912
_cell_length_b 7.47903
_cell_length_c 7.37870
_cell_angle_alpha 66.17069
_cell_angle_beta 73.79217
_cell_angle_gamma 74.01545
_cell_volume 196.22229
_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
K1 K 0.56539 0.22483 0.64438 1.00000
K2 K 0.43461 0.77517 0.35562 1.00000
Mg1 Mg 0.19578 0.68169 0.92676 1.00000
Mg2 Mg 0.80422 0.31831 0.07324 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.18836 0.37885 0.24443 1.00000
S2 S 0.81164 0.62115 0.75557 1.00000
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