Sr2ErSe3
Alexandria ALEXAlex-ID: agm005757012 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
ErSe SrSe
2023-08-24 21:28:56.869083
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757012).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005757012
data_agm005757012
_cell_length_a 7.43803
_cell_length_b 7.43803
_cell_length_c 13.52153
_cell_angle_alpha 100.60215
_cell_angle_beta 100.60215
_cell_angle_gamma 109.33306
_cell_volume 669.21160
_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
Sr1 Sr 0.99797 0.49797 0.99595 1.00000
Sr2 Sr 0.41852 0.41852 0.83705 1.00000
Sr3 Sr 0.83148 0.33148 0.66295 1.00000
Sr4 Sr 0.25203 0.25203 0.50405 1.00000
Sr5 Sr 0.74797 0.74797 0.49595 1.00000
Sr6 Sr 0.66852 0.16852 0.33705 1.00000
Sr7 Sr 0.58148 0.58148 0.16295 1.00000
Sr8 Sr 0.50203 0.00203 0.00405 1.00000
Er1 Er 0.91653 0.91653 0.83305 1.00000
Er2 Er 0.33347 0.83347 0.66695 1.00000
Er3 Er 0.16653 0.66653 0.33305 1.00000
Er4 Er 0.08347 0.08347 0.16695 1.00000
Se1 Se 0.16354 0.68224 0.82635 1.00000
Se2 Se 0.66280 0.14411 0.82635 1.00000
Se3 Se 0.08646 0.06776 0.67365 1.00000
Se4 Se 0.58720 0.60589 0.67365 1.00000
Se5 Se 0.02031 0.52031 0.50000 1.00000
Se6 Se 0.47969 0.97969 0.50000 1.00000
Se7 Se 0.39411 0.41280 0.32635 1.00000
Se8 Se 0.93224 0.91354 0.32635 1.00000
Se9 Se 0.85589 0.33720 0.17365 1.00000
Se10 Se 0.31776 0.83646 0.17365 1.00000
Se11 Se 0.22969 0.22969 1.00000 1.00000
Se12 Se 0.77031 0.77031 0.00000 1.00000
