BeO2F3
Alexandria ALEXAlex-ID: agm005694880 · 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
AB2C3_2170_spg12
O2F BeF2
2023-08-07 06:18:01.312863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694880).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005694880
data_agm005694880
_cell_length_a 3.04002
_cell_length_b 5.70224
_cell_length_c 7.67283
_cell_angle_alpha 97.24708
_cell_angle_beta 101.42607
_cell_angle_gamma 90.00000
_cell_volume 129.28779
_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 0.99999 0.25000 1.00000 1.00000
Be2 Be 0.00001 0.75000 0.00000 1.00000
O1 O 0.26382 0.25608 0.52771 1.00000
O2 O 0.26388 0.75608 0.52771 1.00000
O3 O 0.73612 0.24392 0.47229 1.00000
O4 O 0.73618 0.74392 0.47229 1.00000
F1 F 0.49996 0.75000 1.00000 1.00000
F2 F 0.50004 0.25000 0.00000 1.00000
F3 F 0.91846 0.01353 0.83693 1.00000
F4 F 0.08153 0.48648 0.16307 1.00000
F5 F 0.91847 0.51352 0.83693 1.00000
F6 F 0.08154 0.98647 0.16307 1.00000
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