CaSiTeAuSe
Alexandria ALEXAlex-ID: agm002020656 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE_597_spg6
TeAu CaSe Si
2021-11-13 07:42:16.027785
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002020656).
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 agm002020656
data_agm002020656
_cell_length_a 5.80054
_cell_length_b 4.02484
_cell_length_c 6.10966
_cell_angle_alpha 90.00000
_cell_angle_beta 104.94521
_cell_angle_gamma 90.00000
_cell_volume 137.81284
_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
Ca1 Ca 0.15917 0.00000 0.49999 1.00000
Si1 Si 0.81817 0.50000 0.67161 1.00000
Te1 Te 0.78950 0.00000 0.95928 1.00000
Au1 Au 0.30731 0.00000 0.98952 1.00000
Se1 Se 0.46127 0.50000 0.38694 1.00000
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