MnSbS2Cl
Alexandria ALEXAlex-ID: agm005222068 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_39_spg62
Mn5S8 MnSb2S3Cl2 MnCl2 Sb
2023-05-08 14:25:13.843882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222068).
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 agm005222068
data_agm005222068
_cell_length_a 3.82406
_cell_length_b 9.52811
_cell_length_c 12.46499
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 454.17578
_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
Mn1 Mn 0.25000 0.00243 0.26107 1.00000
Mn2 Mn 0.75000 0.99757 0.73893 1.00000
Mn3 Mn 0.25000 0.50243 0.23893 1.00000
Mn4 Mn 0.75000 0.49757 0.76107 1.00000
Sb1 Sb 0.75000 0.31111 0.46205 1.00000
Sb2 Sb 0.75000 0.81111 0.03795 1.00000
Sb3 Sb 0.25000 0.18889 0.96205 1.00000
Sb4 Sb 0.25000 0.68889 0.53795 1.00000
S1 S 0.25000 0.75839 0.17664 1.00000
S2 S 0.75000 0.24161 0.82336 1.00000
S3 S 0.75000 0.55378 0.38502 1.00000
S4 S 0.75000 0.74161 0.67664 1.00000
S5 S 0.25000 0.44622 0.61498 1.00000
S6 S 0.25000 0.25839 0.32336 1.00000
S7 S 0.75000 0.05378 0.11498 1.00000
S8 S 0.25000 0.94622 0.88502 1.00000
Cl1 Cl 0.75000 0.44251 0.11756 1.00000
Cl2 Cl 0.75000 0.94251 0.38244 1.00000
Cl3 Cl 0.25000 0.55749 0.88244 1.00000
Cl4 Cl 0.25000 0.05749 0.61756 1.00000
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