KBa(HI2)3
Alexandria ALEXAlex-ID: agm071552318 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_159_spg212
KI3 BaI2 I H6I
2024-09-10 02:27:32.457377
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071552318).
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 agm071552318
data_agm071552318
_cell_length_a 14.13651
_cell_length_b 14.13651
_cell_length_c 14.13651
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2825.05555
_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
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Ba1 Ba 0.62500 0.62500 0.62500 1.00000
Ba2 Ba 0.87500 0.37500 0.12500 1.00000
Ba3 Ba 0.37500 0.12500 0.87500 1.00000
Ba4 Ba 0.12500 0.87500 0.37500 1.00000
H1 H 0.12500 0.27589 0.97411 1.00000
H2 H 0.37500 0.72411 0.47411 1.00000
H3 H 0.87500 0.77589 0.52589 1.00000
H4 H 0.62500 0.22411 0.02589 1.00000
H5 H 0.97411 0.12500 0.27589 1.00000
H6 H 0.47411 0.37500 0.72411 1.00000
H7 H 0.52589 0.87500 0.77589 1.00000
H8 H 0.02589 0.62500 0.22411 1.00000
H9 H 0.27589 0.97411 0.12500 1.00000
H10 H 0.72411 0.47411 0.37500 1.00000
H11 H 0.77589 0.52589 0.87500 1.00000
H12 H 0.22411 0.02589 0.62500 1.00000
I1 I 0.61852 0.13219 0.92500 1.00000
I2 I 0.88148 0.86781 0.42500 1.00000
I3 I 0.38148 0.63219 0.57500 1.00000
I4 I 0.11852 0.36781 0.07500 1.00000
I5 I 0.92500 0.61852 0.13219 1.00000
I6 I 0.42500 0.88148 0.86781 1.00000
I7 I 0.57500 0.38148 0.63219 1.00000
I8 I 0.07500 0.11852 0.36781 1.00000
I9 I 0.13219 0.92500 0.61852 1.00000
I10 I 0.86781 0.42500 0.88148 1.00000
I11 I 0.63219 0.57500 0.38148 1.00000
I12 I 0.36781 0.07500 0.11852 1.00000
I13 I 0.38219 0.36852 0.82500 1.00000
I14 I 0.11781 0.63148 0.32500 1.00000
I15 I 0.88219 0.13148 0.17500 1.00000
I16 I 0.61781 0.86852 0.67500 1.00000
I17 I 0.86852 0.67500 0.61781 1.00000
I18 I 0.13148 0.17500 0.88219 1.00000
I19 I 0.63148 0.32500 0.11781 1.00000
I20 I 0.36852 0.82500 0.38219 1.00000
I21 I 0.17500 0.88219 0.13148 1.00000
I22 I 0.67500 0.61781 0.86852 1.00000
I23 I 0.82500 0.38219 0.36852 1.00000
I24 I 0.32500 0.11781 0.63148 1.00000
