Be2Tl2HgI6
Alexandria ALEXAlex-ID: agm004576331 · 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_352_spg2
BeI2 TlI Hg
2022-06-23 12:19:35.683606
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576331).
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 agm004576331
data_agm004576331
_cell_length_a 8.11053
_cell_length_b 10.37212
_cell_length_c 8.69134
_cell_angle_alpha 109.84465
_cell_angle_beta 85.80166
_cell_angle_gamma 52.46980
_cell_volume 505.50664
_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
Be1 Be 0.23824 0.69434 0.75880 1.00000
Be2 Be 0.76177 0.30566 0.24120 1.00000
Tl1 Tl 0.94012 0.28752 0.79235 1.00000
Tl2 Tl 0.05988 0.71248 0.20765 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
I1 I 0.38443 0.74076 0.97035 1.00000
I2 I 0.98402 0.37027 0.20554 1.00000
I3 I 0.26325 0.77778 0.54686 1.00000
I4 I 0.01598 0.62973 0.79446 1.00000
I5 I 0.73675 0.22222 0.45314 1.00000
I6 I 0.61557 0.25924 0.02965 1.00000
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