CsTmHgI6
Alexandria ALEXAlex-ID: agm005100241 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Cs2Hg3I8 Cs3Tm2I9 TmI3
2022-12-15 20:43:02.742260
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100241).
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
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# CIF generated by HEAS from Alexandria entry agm005100241
data_agm005100241
_cell_length_a 7.89824
_cell_length_b 7.90309
_cell_length_c 8.63443
_cell_angle_alpha 90.09498
_cell_angle_beta 89.97462
_cell_angle_gamma 59.88742
_cell_volume 466.22640
_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 0.99982 0.99998 0.99999 1.00000
Tm1 Tm 0.66617 0.66647 0.50000 1.00000
Hg1 Hg 0.33352 0.33337 0.50005 1.00000
I1 I 0.99372 0.37974 0.29469 1.00000
I2 I 0.37960 0.99366 0.70538 1.00000
I3 I 0.62722 0.37934 0.70449 1.00000
I4 I 0.99364 0.62666 0.70437 1.00000
I5 I 0.37928 0.62722 0.29518 1.00000
I6 I 0.62680 0.99362 0.29578 1.00000
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