KZrHgI6
Alexandria ALEXAlex-ID: agm005100261 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_266_spg1
K2ZrI6 ZrI4 HgI
2022-12-16 01:51:39.401474
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100261).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005100261
data_agm005100261
_cell_length_a 8.98117
_cell_length_b 7.99436
_cell_length_c 7.94047
_cell_angle_alpha 84.47328
_cell_angle_beta 105.02002
_cell_angle_gamma 56.47670
_cell_volume 438.27951
_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 0.68417 0.65012 0.43707 1.00000
Zr1 Zr 0.34957 0.35785 0.51066 1.00000
Hg1 Hg 0.87557 0.84278 0.98384 1.00000
I1 I 0.03053 0.40350 0.24037 1.00000
I2 I 0.48219 0.95368 0.72684 1.00000
I3 I 0.66994 0.31350 0.77253 1.00000
I4 I 0.11818 0.54949 0.72296 1.00000
I5 I 0.21276 0.76712 0.30538 1.00000
I6 I 0.57686 0.16201 0.30027 1.00000
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