Na2In2HgI6
Alexandria ALEXAlex-ID: agm004576296 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_656_spg2
NaInI4 InI NaI Hg
2022-06-24 06:17:43.022830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576296).
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 agm004576296
data_agm004576296
_cell_length_a 8.52207
_cell_length_b 8.08858
_cell_length_c 11.88233
_cell_angle_alpha 115.37759
_cell_angle_beta 96.41131
_cell_angle_gamma 49.83000
_cell_volume 549.13534
_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
Na1 Na 0.96606 0.19977 0.90162 1.00000
Na2 Na 0.03394 0.80023 0.09838 1.00000
In1 In 0.20514 0.47945 0.68598 1.00000
In2 In 0.79486 0.52055 0.31402 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
I1 I 0.34843 0.67479 0.88647 1.00000
I2 I 0.11768 0.40318 0.15702 1.00000
I3 I 0.96650 0.86942 0.62225 1.00000
I4 I 0.88232 0.59682 0.84298 1.00000
I5 I 0.03350 0.13058 0.37775 1.00000
I6 I 0.65157 0.32521 0.11353 1.00000
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