Rb2CrH8Cl5O4
Alexandria ALEXAlex-ID: agm006302579 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5E8_4_spg15
Rb2CrH2Cl5O H2O
2024-12-03 08:36:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006302579).
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 agm006302579
data_agm006302579
_cell_length_a 9.82184
_cell_length_b 9.82184
_cell_length_c 13.78489
_cell_angle_alpha 64.26458
_cell_angle_beta 115.73542
_cell_angle_gamma 143.54675
_cell_volume 702.73049
_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
Rb1 Rb 0.68849 0.28292 0.32742 1.00000
Rb2 Rb 0.31151 0.71708 0.67258 1.00000
Rb3 Rb 0.28292 0.68849 0.17258 1.00000
Rb4 Rb 0.71708 0.31151 0.82742 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
H1 H 0.85101 0.62840 0.49329 1.00000
H2 H 0.14899 0.37160 0.50671 1.00000
H3 H 0.62840 0.85101 0.00671 1.00000
H4 H 0.37160 0.14899 0.99329 1.00000
H5 H 0.25054 0.43494 0.99080 1.00000
H6 H 0.74946 0.56506 0.00920 1.00000
H7 H 0.43494 0.25054 0.50920 1.00000
H8 H 0.56506 0.74946 0.49080 1.00000
H9 H 0.31448 0.34954 0.11068 1.00000
H10 H 0.68552 0.65046 0.88932 1.00000
H11 H 0.34954 0.31448 0.38932 1.00000
H12 H 0.65046 0.68552 0.61068 1.00000
H13 H 0.80105 0.72237 0.37319 1.00000
H14 H 0.19895 0.27763 0.62681 1.00000
H15 H 0.72237 0.80105 0.12681 1.00000
H16 H 0.27763 0.19895 0.87319 1.00000
Cl1 Cl 0.88596 0.10540 0.32556 1.00000
Cl2 Cl 0.11404 0.89460 0.67444 1.00000
Cl3 Cl 0.10540 0.88596 0.17444 1.00000
Cl4 Cl 0.89460 0.11404 0.82556 1.00000
Cl5 Cl 0.68842 0.29237 0.07279 1.00000
Cl6 Cl 0.31158 0.70763 0.92721 1.00000
Cl7 Cl 0.29237 0.68842 0.42721 1.00000
Cl8 Cl 0.70763 0.31158 0.57279 1.00000
Cl9 Cl 0.51373 0.51373 0.25000 1.00000
Cl10 Cl 0.48627 0.48627 0.75000 1.00000
O1 O 0.25309 0.32392 0.03366 1.00000
O2 O 0.74691 0.67608 0.96634 1.00000
O3 O 0.32392 0.25309 0.46634 1.00000
O4 O 0.67608 0.74691 0.53366 1.00000
O5 O 0.91356 0.77451 0.44222 1.00000
O6 O 0.08644 0.22549 0.55778 1.00000
O7 O 0.77451 0.91356 0.05778 1.00000
O8 O 0.22549 0.08644 0.94222 1.00000
