K2UMnS5
Alexandria ALEXAlex-ID: agm005159643 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
U12Mn4S31 K(MnS2)4 KUMnS3 K3US4
2023-01-19 13:52:58.755435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159643).
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 agm005159643
data_agm005159643
_cell_length_a 4.01962
_cell_length_b 9.48650
_cell_length_c 13.50356
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.23139
_cell_volume 503.23138
_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 0.87641 0.75282 0.82933 1.00000
K2 K 0.11379 0.22758 0.68220 1.00000
K3 K 0.12359 0.24718 0.32933 1.00000
K4 K 0.88621 0.77242 0.18220 1.00000
U1 U 0.79586 0.59172 0.52406 1.00000
U2 U 0.20414 0.40828 0.02406 1.00000
Mn1 Mn 0.56826 0.13653 0.92753 1.00000
Mn2 Mn 0.43174 0.86347 0.42753 1.00000
S1 S 0.33591 0.67183 0.01022 1.00000
S2 S 0.69355 0.38711 0.89184 1.00000
S3 S 0.50651 0.01302 0.79234 1.00000
S4 S 0.29876 0.59753 0.64984 1.00000
S5 S 0.93950 0.87900 0.51660 1.00000
S6 S 0.66409 0.32817 0.51022 1.00000
S7 S 0.30645 0.61289 0.39184 1.00000
S8 S 0.49349 0.98698 0.29234 1.00000
S9 S 0.70124 0.40247 0.14984 1.00000
S10 S 0.06050 0.12100 0.01660 1.00000
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