Mg3ZnIn2(CuS4)2
Alexandria ALEXAlex-ID: agm010744827 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E8_17_spg1
InCuS2 ZnS MgS
2024-04-07 15:20:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010744827).
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 agm010744827
data_agm010744827
_cell_length_a 6.48817
_cell_length_b 6.85690
_cell_length_c 7.93672
_cell_angle_alpha 90.01267
_cell_angle_beta 90.03401
_cell_angle_gamma 89.99600
_cell_volume 353.09424
_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
Mg1 Mg 0.99816 0.83208 0.74917 1.00000
Mg2 Mg 0.49940 0.16535 0.24944 1.00000
Mg3 Mg 0.49864 0.16933 0.75030 1.00000
Zn1 Zn 0.99810 0.83024 0.25022 1.00000
In1 In 0.49867 0.66656 0.49532 1.00000
In2 In 0.99695 0.33412 0.00547 1.00000
Cu1 Cu 0.99851 0.33298 0.49825 1.00000
Cu2 Cu 0.49179 0.67048 0.00194 1.00000
S1 S 0.11107 0.65755 0.49202 1.00000
S2 S 0.61138 0.34757 0.00106 1.00000
S3 S 0.63875 0.32883 0.49906 1.00000
S4 S 0.13512 0.67538 0.00738 1.00000
S5 S 0.63225 0.82929 0.23490 1.00000
S6 S 0.61740 0.82878 0.76114 1.00000
S7 S 0.11780 0.15815 0.26492 1.00000
S8 S 0.11841 0.17331 0.73941 1.00000
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