Ca3(CdAs2)2
Alexandria ALEXAlex-ID: agm005687331 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_39_spg12
Ca(CdAs)2 CaAs
2023-06-26 18:46:23.309000
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687331).
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 agm005687331
data_agm005687331
_cell_length_a 4.36845
_cell_length_b 6.97676
_cell_length_c 8.16859
_cell_angle_alpha 111.87733
_cell_angle_beta 105.51908
_cell_angle_gamma 89.99404
_cell_volume 221.22198
_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 0.14131 0.57206 0.28256 1.00000
Ca2 Ca 0.85869 0.42794 0.71744 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.66630 0.97470 0.33233 1.00000
Cd2 Cd 0.33370 0.02530 0.66767 1.00000
As1 As 0.49127 0.67458 0.98259 1.00000
As2 As 0.20997 0.22846 0.41976 1.00000
As3 As 0.50873 0.32542 0.01741 1.00000
As4 As 0.79003 0.77154 0.58024 1.00000
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