BeZn3As5
Alexandria ALEXAlex-ID: agm072285605 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_917_spg8
Zn3As2 ZnAs2 Be3As2
2024-09-23 15:54:30.688514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072285605).
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 agm072285605
data_agm072285605
_cell_length_a 3.78484
_cell_length_b 6.91085
_cell_length_c 8.08962
_cell_angle_alpha 101.10395
_cell_angle_beta 76.42420
_cell_angle_gamma 90.07326
_cell_volume 201.61943
_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
Be1 Be 0.81364 0.90077 0.01488 1.00000
Zn1 Zn 0.64005 0.98185 0.36035 1.00000
Zn2 Zn 0.11742 0.58474 0.40440 1.00000
Zn3 Zn 0.30091 0.46017 0.03877 1.00000
As1 As 0.24413 0.81432 0.15272 1.00000
As2 As 0.65279 0.33922 0.33251 1.00000
As3 As 0.48335 0.99192 0.67350 1.00000
As4 As 0.96222 0.76789 0.71457 1.00000
As5 As 0.81163 0.23612 0.01675 1.00000
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