RhOF
Alexandria ALEXAlex-ID: agm005684290 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_9129_spg43
RhO2 Rh RhF3
2023-06-18 04:12:49.705215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684290).
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 agm005684290
data_agm005684290
_cell_length_a 5.70084
_cell_length_b 5.70083
_cell_length_c 5.74626
_cell_angle_alpha 108.83483
_cell_angle_beta 108.83483
_cell_angle_gamma 110.43674
_cell_volume 144.27495
_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
Rh1 Rh 0.99070 0.96267 0.52758 1.00000
Rh2 Rh 0.21312 0.68509 0.97242 1.00000
Rh3 Rh 0.43509 0.46312 0.47242 1.00000
Rh4 Rh 0.71267 0.24070 0.02758 1.00000
O1 O 0.20742 0.38924 0.67200 1.00000
O2 O 0.13924 0.45742 0.17200 1.00000
O3 O 0.28542 0.96724 0.82800 1.00000
O4 O 0.71724 0.53542 0.32800 1.00000
F1 F 0.67527 0.95656 0.20457 1.00000
F2 F 0.22070 0.00198 0.29543 1.00000
F3 F 0.70656 0.92527 0.70457 1.00000
F4 F 0.75198 0.47070 0.79543 1.00000
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