MnZnCu4(SiS4)2
Alexandria ALEXAlex-ID: agm010284231 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E8_4_spg38
ZnCu2SiS4 Mn2CuS4 Cu SiS2
2024-08-04 20:32:50.283397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010284231).
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 agm010284231
data_agm010284231
_cell_length_a 6.44069
_cell_length_b 6.44069
_cell_length_c 7.51977
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.64782
_cell_volume 295.56293
_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 0.99922 0.00078 0.00000 1.00000
Zn1 Zn 0.50074 0.49926 0.50000 1.00000
Cu1 Cu 0.00126 0.50137 0.75028 1.00000
Cu2 Cu 0.49863 0.99874 0.24972 1.00000
Cu3 Cu 0.49863 0.99874 0.75028 1.00000
Cu4 Cu 0.00126 0.50137 0.24972 1.00000
Si1 Si 0.99864 0.00136 0.50000 1.00000
Si2 Si 0.50130 0.49870 0.00000 1.00000
S1 S 0.87537 0.12463 0.27000 1.00000
S2 S 0.37771 0.62229 0.76778 1.00000
S3 S 0.87537 0.12463 0.73000 1.00000
S4 S 0.37771 0.62229 0.23222 1.00000
S5 S 0.39328 0.14518 0.00000 1.00000
S6 S 0.89140 0.64536 0.50000 1.00000
S7 S 0.85482 0.60672 0.00000 1.00000
S8 S 0.35464 0.10860 0.50000 1.00000
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