Ba2CuH2(S5O17)2
Alexandria ALEXAlex-ID: agm006286162 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D10E34_0_spg2
Ba2CuH2(S5O17)2
2025-01-31 18:41:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006286162).
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 agm006286162
data_agm006286162
_cell_length_a 9.20603
_cell_length_b 9.40146
_cell_length_c 9.54107
_cell_angle_alpha 118.70772
_cell_angle_beta 98.17762
_cell_angle_gamma 87.50604
_cell_volume 716.62044
_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
Ba1 Ba 0.26274 0.30069 0.08917 1.00000
Ba2 Ba 0.73726 0.69931 0.91083 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
H1 H 0.40106 0.84608 0.44068 1.00000
H2 H 0.59894 0.15392 0.55932 1.00000
S1 S 0.35264 0.85064 0.72949 1.00000
S2 S 0.64736 0.14936 0.27051 1.00000
S3 S 0.29433 0.50512 0.59566 1.00000
S4 S 0.70567 0.49488 0.40434 1.00000
S5 S 0.07453 0.37692 0.71348 1.00000
S6 S 0.92547 0.62308 0.28652 1.00000
S7 S 0.12700 0.96598 0.20647 1.00000
S8 S 0.87300 0.03402 0.79353 1.00000
S9 S 0.38264 0.75465 0.17994 1.00000
S10 S 0.61736 0.24535 0.82006 1.00000
O1 O 0.50025 0.81228 0.77296 1.00000
O2 O 0.49975 0.18772 0.22704 1.00000
O3 O 0.32419 0.85121 0.57595 1.00000
O4 O 0.67581 0.14879 0.42405 1.00000
O5 O 0.28283 0.97854 0.85649 1.00000
O6 O 0.71717 0.02146 0.14351 1.00000
O7 O 0.24297 0.68676 0.69711 1.00000
O8 O 0.75703 0.31324 0.30289 1.00000
O9 O 0.41241 0.47125 0.68890 1.00000
O10 O 0.58759 0.52875 0.31110 1.00000
O11 O 0.30766 0.47216 0.43476 1.00000
O12 O 0.69234 0.52784 0.56524 1.00000
O13 O 0.14660 0.41011 0.57366 1.00000
O14 O 0.85340 0.58989 0.42634 1.00000
O15 O 0.19608 0.34114 0.80345 1.00000
O16 O 0.80392 0.65886 0.19655 1.00000
O17 O 0.99440 0.52135 0.79867 1.00000
O18 O 0.00560 0.47865 0.20133 1.00000
O19 O 0.97686 0.23710 0.59777 1.00000
O20 O 0.02314 0.76290 0.40223 1.00000
O21 O 0.15197 0.01177 0.38102 1.00000
O22 O 0.84803 0.98823 0.61898 1.00000
O23 O 0.12621 0.10347 0.17857 1.00000
O24 O 0.87379 0.89653 0.82143 1.00000
O25 O 0.01504 0.84110 0.11331 1.00000
O26 O 0.98496 0.15890 0.88669 1.00000
O27 O 0.28760 0.88561 0.14349 1.00000
O28 O 0.71240 0.11439 0.85651 1.00000
O29 O 0.45373 0.85417 0.35631 1.00000
O30 O 0.54627 0.14583 0.64369 1.00000
O31 O 0.49422 0.71838 0.07842 1.00000
O32 O 0.50578 0.28162 0.92158 1.00000
O33 O 0.28587 0.62815 0.15963 1.00000
O34 O 0.71413 0.37185 0.84037 1.00000
