Er6Zn2S3
Alexandria ALEXAlex-ID: agm005602652 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_239_spg12
Er2Zn Er6ZnS4 ErZn
2023-06-13 00:00:45.569867
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602652).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005602652
data_agm005602652
_cell_length_a 6.62606
_cell_length_b 6.61172
_cell_length_c 7.16679
_cell_angle_alpha 81.00510
_cell_angle_beta 71.81920
_cell_angle_gamma 59.92825
_cell_volume 258.14819
_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
Er1 Er 0.41521 0.67382 0.76046 1.00000
Er2 Er 0.73759 1.00000 0.76984 1.00000
Er3 Er 0.08902 0.32618 0.76046 1.00000
Er4 Er 0.26241 0.00000 0.23016 1.00000
Er5 Er 0.58479 0.32618 0.23954 1.00000
Er6 Er 0.91098 0.67382 0.23954 1.00000
Zn1 Zn 0.16269 0.67462 0.50000 1.00000
Zn2 Zn 0.83731 0.32538 0.50000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.32905 0.34191 0.00000 1.00000
S3 S 0.67095 0.65809 1.00000 1.00000
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