KMgSbS3
Alexandria ALEXAlex-ID: agm005035446 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_375_spg11
KSbS2 MgS
2022-07-06 03:23:57.599003
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035446).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005035446
data_agm005035446
_cell_length_a 4.05046
_cell_length_b 9.33998
_cell_length_c 9.51542
_cell_angle_alpha 101.00240
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 353.36284
_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 0.25000 0.17700 0.21043 1.00000
K2 K 0.75000 0.82300 0.78957 1.00000
Mg1 Mg 0.25000 0.10089 0.59677 1.00000
Mg2 Mg 0.75000 0.89911 0.40323 1.00000
Sb1 Sb 0.25000 0.64331 0.13828 1.00000
Sb2 Sb 0.75000 0.35669 0.86172 1.00000
S1 S 0.75000 0.83945 0.13866 1.00000
S2 S 0.25000 0.16055 0.86134 1.00000
S3 S 0.25000 0.82994 0.51818 1.00000
S4 S 0.75000 0.17006 0.48182 1.00000
S5 S 0.75000 0.41973 0.12482 1.00000
S6 S 0.25000 0.58027 0.87518 1.00000
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