Cd2As3
Alexandria ALEXAlex-ID: agm005508161 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_555_spg43
CdAs2 Cd3As2
2023-03-19 16:41:16.531049
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508161).
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 agm005508161
data_agm005508161
_cell_length_a 8.79934
_cell_length_b 6.92862
_cell_length_c 6.84388
_cell_angle_alpha 79.41803
_cell_angle_beta 50.71546
_cell_angle_gamma 49.86650
_cell_volume 228.46100
_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
Cd1 Cd 0.43076 0.45821 0.32455 1.00000
Cd2 Cd 0.78649 0.32455 0.45821 1.00000
Cd3 Cd 0.79179 0.81924 0.46351 1.00000
Cd4 Cd 0.92545 0.46351 0.81924 1.00000
As1 As 0.22844 0.44870 0.84670 1.00000
As2 As 0.47616 0.84670 0.44870 1.00000
As3 As 0.80130 0.02156 0.77384 1.00000
As4 As 0.40330 0.77384 0.02156 1.00000
As5 As 0.07815 0.92185 0.92185 1.00000
As6 As 0.32815 0.17185 0.17185 1.00000
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