ReCl4O
Alexandria ALEXAlex-ID: agm005239398 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_29_spg14
ReCl4O
2023-05-05 02:00:41.095399
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239398).
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 agm005239398
data_agm005239398
_cell_length_a 6.22135
_cell_length_b 13.93558
_cell_length_c 20.13883
_cell_angle_alpha 62.80758
_cell_angle_beta 89.99941
_cell_angle_gamma 89.99935
_cell_volume 1553.02453
_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 0.88438 0.39860 0.41908 1.00000
Re2 Re 0.38438 0.60142 0.08090 1.00000
Re3 Re 0.11562 0.60140 0.58092 1.00000
Re4 Re 0.61562 0.39858 0.91910 1.00000
Re5 Re 0.51094 0.09920 0.33197 1.00000
Re6 Re 0.01093 0.90080 0.16800 1.00000
Re7 Re 0.48906 0.90080 0.66803 1.00000
Re8 Re 0.98907 0.09920 0.83200 1.00000
Cl1 Cl 0.36975 0.11437 0.22267 1.00000
Cl2 Cl 0.12291 0.92755 0.88516 1.00000
Cl3 Cl 0.62291 0.07243 0.61486 1.00000
Cl4 Cl 0.87709 0.07245 0.11484 1.00000
Cl5 Cl 0.37709 0.92757 0.38514 1.00000
Cl6 Cl 0.13025 0.11436 0.72269 1.00000
Cl7 Cl 0.63025 0.88563 0.77733 1.00000
Cl8 Cl 0.86975 0.88564 0.27731 1.00000
Cl9 Cl 0.75679 0.56846 0.85926 1.00000
Cl10 Cl 0.25680 0.43152 0.64076 1.00000
Cl11 Cl 0.24321 0.43154 0.14074 1.00000
Cl12 Cl 0.74320 0.56848 0.35924 1.00000
Cl13 Cl 0.35326 0.28786 0.99448 1.00000
Cl14 Cl 0.85328 0.71213 0.50553 1.00000
Cl15 Cl 0.64674 0.71214 0.00552 1.00000
Cl16 Cl 0.14672 0.28787 0.49447 1.00000
Cl17 Cl 0.35873 0.46022 0.82790 1.00000
Cl18 Cl 0.85875 0.53977 0.67212 1.00000
Cl19 Cl 0.64127 0.53978 0.17210 1.00000
Cl20 Cl 0.14125 0.46023 0.32788 1.00000
Cl21 Cl 0.72834 0.03214 0.92189 1.00000
Cl22 Cl 0.22836 0.96785 0.57813 1.00000
Cl23 Cl 0.27166 0.96786 0.07811 1.00000
Cl24 Cl 0.77164 0.03215 0.42187 1.00000
Cl25 Cl 0.73113 0.21641 0.75875 1.00000
Cl26 Cl 0.23114 0.78357 0.74127 1.00000
Cl27 Cl 0.26887 0.78359 0.24125 1.00000
Cl28 Cl 0.76886 0.21643 0.25873 1.00000
Cl29 Cl 0.75490 0.39433 0.02564 1.00000
Cl30 Cl 0.25490 0.60567 0.47437 1.00000
Cl31 Cl 0.24510 0.60567 0.97436 1.00000
Cl32 Cl 0.74510 0.39433 0.52563 1.00000
O1 O 0.15462 0.17128 0.85861 1.00000
O2 O 0.72105 0.31935 0.39826 1.00000
O3 O 0.22105 0.68067 0.10173 1.00000
O4 O 0.27895 0.68065 0.60174 1.00000
O5 O 0.77895 0.31933 0.89827 1.00000
O6 O 0.34539 0.17128 0.35858 1.00000
O7 O 0.84538 0.82872 0.14139 1.00000
O8 O 0.65461 0.82872 0.64142 1.00000
