As3Se4
Alexandria ALEXAlex-ID: agm005485701 · 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
A3B4_122_spg139
As2Se3 As
2023-03-17 22:41:40.656872
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485701).
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 agm005485701
data_agm005485701
_cell_length_a 12.87880
_cell_length_b 12.87880
_cell_length_c 12.87880
_cell_angle_alpha 164.12472
_cell_angle_beta 164.12472
_cell_angle_gamma 22.52405
_cell_volume 159.80820
_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
As1 As 0.00000 0.00000 0.00000 1.00000
As2 As 0.68916 0.68916 0.00000 1.00000
As3 As 0.31084 0.31084 0.00000 1.00000
Se1 Se 0.84653 0.84653 0.00000 1.00000
Se2 Se 0.15347 0.15347 0.00000 1.00000
Se3 Se 0.55507 0.55507 0.00000 1.00000
Se4 Se 0.44493 0.44493 0.00000 1.00000
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