CsErHgI6
Alexandria ALEXAlex-ID: agm005100243 · 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
Cs2Hg3I8 Cs3Er2I9 ErI3
2022-12-15 21:16:04.493281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100243).
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 agm005100243
data_agm005100243
_cell_length_a 8.27744
_cell_length_b 8.27234
_cell_length_c 8.39485
_cell_angle_alpha 93.26029
_cell_angle_beta 86.66238
_cell_angle_gamma 55.68532
_cell_volume 471.16257
_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 0.99456 0.98903 0.99930 1.00000
Er1 Er 0.65704 0.65802 0.49917 1.00000
Hg1 Hg 0.35717 0.35508 0.50162 1.00000
I1 I 0.96321 0.42820 0.22760 1.00000
I2 I 0.42898 0.96528 0.77133 1.00000
I3 I 0.67107 0.34433 0.67802 1.00000
I4 I 0.99912 0.58694 0.69585 1.00000
I5 I 0.34189 0.67289 0.32410 1.00000
I6 I 0.58673 0.00029 0.30291 1.00000
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