Mg(Se2S)4
Alexandria ALEXAlex-ID: agm098019461 · 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
AB4C8_1709_spg6
SeS7 Se MgS
2025-06-22 04:34:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098019461).
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 agm098019461
data_agm098019461
_cell_length_a 4.59120
_cell_length_b 10.87859
_cell_length_c 11.20331
_cell_angle_alpha 128.90254
_cell_angle_beta 94.71441
_cell_angle_gamma 80.22467
_cell_volume 428.91644
_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 0.33832 0.02175 0.94070 1.00000
Se1 Se 0.54960 0.07075 0.36059 1.00000
Se2 Se 0.32003 0.23707 0.87968 1.00000
Se3 Se 0.20660 0.62159 0.28372 1.00000
Se4 Se 0.59060 0.50903 0.62538 1.00000
Se5 Se 0.56771 0.40869 0.25149 1.00000
Se6 Se 0.80681 0.26727 0.57665 1.00000
Se7 Se 0.88165 0.91156 0.14903 1.00000
Se8 Se 0.35879 0.84809 0.64622 1.00000
S1 S 0.85405 0.03217 0.04069 1.00000
S2 S 0.97611 0.04702 0.74623 1.00000
S3 S 0.23238 0.50345 0.03506 1.00000
S4 S 0.81733 0.52152 0.46456 1.00000
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