Er3(SbS)2
Alexandria ALEXAlex-ID: agm003308567 · 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
A2B2C3_84_spg12
ErSb Er2S3 Sb
2022-02-03 23:44:32.534879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003308567).
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 agm003308567
data_agm003308567
_cell_length_a 3.99204
_cell_length_b 7.59556
_cell_length_c 7.85876
_cell_angle_alpha 113.83024
_cell_angle_beta 104.71357
_cell_angle_gamma 90.00000
_cell_volume 209.40584
_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 0.00000 0.50000 0.00000 1.00000
Er2 Er 0.27538 0.73859 0.55075 1.00000
Er3 Er 0.72462 0.26141 0.44925 1.00000
Sb1 Sb 0.63043 0.81416 0.26087 1.00000
Sb2 Sb 0.36957 0.18584 0.73913 1.00000
S1 S 0.86078 0.63994 0.72156 1.00000
S2 S 0.13922 0.36006 0.27844 1.00000
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