CsNbHgI6
Alexandria ALEXAlex-ID: agm005100110 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
NbI4 Cs2Hg3I8 Nb3I8 Cs2NbI6
2022-12-16 22:18:17.286015
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100110).
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 agm005100110
data_agm005100110
_cell_length_a 9.15379
_cell_length_b 9.15638
_cell_length_c 6.90736
_cell_angle_alpha 89.83071
_cell_angle_beta 90.15745
_cell_angle_gamma 59.27220
_cell_volume 497.65503
_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
Cs1 Cs 0.66415 0.66435 0.49998 1.00000
Nb1 Nb 0.33346 0.33348 0.50001 1.00000
Hg1 Hg 0.00113 0.00101 0.99985 1.00000
I1 I 0.08581 0.33636 0.26140 1.00000
I2 I 0.33635 0.08591 0.73869 1.00000
I3 I 0.57942 0.33407 0.73842 1.00000
I4 I 0.08257 0.58284 0.73363 1.00000
I5 I 0.33402 0.57939 0.26152 1.00000
I6 I 0.58286 0.08264 0.26643 1.00000
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