ReO2F
Alexandria ALEXAlex-ID: agm003630596 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8020_spg52
Re2(OF2)3 ReO3 Re
2022-04-29 10:22:10.137931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003630596).
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 agm003630596
data_agm003630596
_cell_length_a 4.99392
_cell_length_b 5.50112
_cell_length_c 8.79315
_cell_angle_alpha 89.99941
_cell_angle_beta 89.99994
_cell_angle_gamma 89.99983
_cell_volume 241.56692
_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
Re1 Re 0.00003 0.24999 0.57410 1.00000
Re2 Re 0.99997 0.75001 0.42590 1.00000
Re3 Re 0.50003 0.25000 0.92590 1.00000
Re4 Re 0.49997 0.75000 0.07410 1.00000
O1 O 0.69484 0.94477 0.93686 1.00000
O2 O 0.30516 0.05523 0.06314 1.00000
O3 O 0.19484 0.55523 0.56314 1.00000
O4 O 0.80516 0.44477 0.43686 1.00000
O5 O 0.69479 0.44477 0.06319 1.00000
O6 O 0.30521 0.55523 0.93681 1.00000
O7 O 0.19479 0.05523 0.43681 1.00000
O8 O 0.80521 0.94477 0.56319 1.00000
F1 F 0.24990 0.63524 0.24997 1.00000
F2 F 0.75010 0.36476 0.75003 1.00000
F3 F 0.74990 0.86476 0.25003 1.00000
F4 F 0.25010 0.13524 0.74997 1.00000
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