BeCu2AsO6
Alexandria ALEXAlex-ID: agm004949321 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_78_spg1
Cu2AsO5 BeO
2022-07-21 13:39:20.875055
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004949321).
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 agm004949321
data_agm004949321
_cell_length_a 4.94817
_cell_length_b 4.86825
_cell_length_c 5.40677
_cell_angle_alpha 64.74385
_cell_angle_beta 68.19386
_cell_angle_gamma 59.51443
_cell_volume 99.48139
_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 0.73021 0.75200 0.75041 1.00000
Cu1 Cu 0.54245 0.52195 0.42247 1.00000
Cu2 Cu 0.00823 0.01645 0.96588 1.00000
As1 As 0.32738 0.33384 0.01097 1.00000
O1 O 0.60741 0.24100 0.20888 1.00000
O2 O 0.27579 0.94704 0.19643 1.00000
O3 O 0.98447 0.59563 0.20176 1.00000
O4 O 0.42773 0.71202 0.74170 1.00000
O5 O 0.69113 0.10402 0.74822 1.00000
O6 O 0.06680 0.43766 0.76848 1.00000
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