ErTh2(AsSe)2
Alexandria ALEXAlex-ID: agm004542011 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_1_spg139
Th7Se12 Th3As4 Er2Se3 ThAs
2022-06-21 23:53:25.954693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004542011).
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 agm004542011
data_agm004542011
_cell_length_a 5.27691
_cell_length_b 5.27691
_cell_length_c 8.27121
_cell_angle_alpha 108.60202
_cell_angle_beta 108.60202
_cell_angle_gamma 90.00000
_cell_volume 205.55036
_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 0.00000 0.00000 1.00000
Th1 Th 0.38307 0.38307 0.76614 1.00000
Th2 Th 0.61693 0.61693 0.23386 1.00000
As1 As 0.00000 0.50000 0.00000 1.00000
As2 As 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.19110 0.19110 0.38220 1.00000
Se2 Se 0.80890 0.80890 0.61780 1.00000
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