Cs3(MnS2)2
Alexandria ALEXAlex-ID: agm005642170 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_151_spg15
Cs3MnS3 Cs3MnS4 Cs2Mn3S4
2023-06-29 02:14:52.984924
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642170).
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 agm005642170
data_agm005642170
_cell_length_a 7.18594
_cell_length_b 9.30234
_cell_length_c 9.30234
_cell_angle_alpha 72.98357
_cell_angle_beta 84.05596
_cell_angle_gamma 84.05595
_cell_volume 589.64879
_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
Cs1 Cs 0.94675 0.98922 0.26447 1.00000
Cs2 Cs 0.55325 0.73553 0.01078 1.00000
Cs3 Cs 0.05325 0.01078 0.73553 1.00000
Cs4 Cs 0.44675 0.26447 0.98922 1.00000
Cs5 Cs 0.25000 0.59540 0.40460 1.00000
Cs6 Cs 0.75000 0.40460 0.59540 1.00000
Mn1 Mn 0.44491 0.16638 0.40539 1.00000
Mn2 Mn 0.05509 0.59461 0.83362 1.00000
Mn3 Mn 0.55509 0.83362 0.59461 1.00000
Mn4 Mn 0.94491 0.40539 0.16638 1.00000
S1 S 0.46730 0.93613 0.34254 1.00000
S2 S 0.03270 0.65746 0.06387 1.00000
S3 S 0.53270 0.06387 0.65746 1.00000
S4 S 0.96730 0.34254 0.93613 1.00000
S5 S 0.13270 0.26668 0.36397 1.00000
S6 S 0.36730 0.63603 0.73332 1.00000
S7 S 0.86730 0.73332 0.63603 1.00000
S8 S 0.63270 0.36397 0.26668 1.00000
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