KMnSbS3
Alexandria ALEXAlex-ID: agm005035447 · 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
KMnS2 KSbS2 K(MnS2)4 Sb
2022-07-10 02:41:14.656911
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035447).
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 agm005035447
data_agm005035447
_cell_length_a 4.03616
_cell_length_b 9.21360
_cell_length_c 9.42393
_cell_angle_alpha 101.19149
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 343.78871
_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 0.17333 0.21338 1.00000
K2 K 0.75000 0.82667 0.78662 1.00000
Mn1 Mn 0.25000 0.10129 0.60089 1.00000
Mn2 Mn 0.75000 0.89871 0.39911 1.00000
Sb1 Sb 0.25000 0.64415 0.14058 1.00000
Sb2 Sb 0.75000 0.35585 0.85942 1.00000
S1 S 0.75000 0.84435 0.13914 1.00000
S2 S 0.25000 0.15565 0.86086 1.00000
S3 S 0.25000 0.82898 0.51369 1.00000
S4 S 0.75000 0.17102 0.48631 1.00000
S5 S 0.75000 0.42002 0.12680 1.00000
S6 S 0.25000 0.57998 0.87320 1.00000
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