As2Se2Cl
Alexandria ALEXAlex-ID: agm003394331 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1536_spg2
As2Se3 As AsCl3
2022-02-10 05:51:53.746640
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003394331).
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 agm003394331
data_agm003394331
_cell_length_a 9.60860
_cell_length_b 10.81465
_cell_length_c 8.68801
_cell_angle_alpha 55.95636
_cell_angle_beta 35.86222
_cell_angle_gamma 39.76856
_cell_volume 333.49801
_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 0.38175 0.66954 0.04063 1.00000
As2 As 0.62711 0.18954 0.63675 1.00000
As3 As 0.61825 0.33046 0.95937 1.00000
As4 As 0.37288 0.81046 0.36325 1.00000
Se1 Se 0.58993 0.52179 0.20550 1.00000
Se2 Se 0.84273 0.93636 0.81569 1.00000
Se3 Se 0.15726 0.06364 0.18431 1.00000
Se4 Se 0.41007 0.47821 0.79450 1.00000
Cl1 Cl 0.89301 0.77667 0.41203 1.00000
Cl2 Cl 0.10699 0.22333 0.58797 1.00000
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