Hg4I3Br4
Alexandria ALEXAlex-ID: agm005705451 · 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
A3B4C4_139_spg2
HgI2 HgBr2 HgBr
2023-06-29 21:47:22.523683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705451).
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 agm005705451
data_agm005705451
_cell_length_a 10.98354
_cell_length_b 8.61460
_cell_length_c 7.46376
_cell_angle_alpha 107.87798
_cell_angle_beta 82.26771
_cell_angle_gamma 127.21690
_cell_volume 534.01644
_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
Hg1 Hg 0.43737 0.16463 0.67211 1.00000
Hg2 Hg 0.75464 0.48073 0.19813 1.00000
Hg3 Hg 0.56263 0.83537 0.32789 1.00000
Hg4 Hg 0.24536 0.51927 0.80187 1.00000
I1 I 0.24015 0.19413 0.51451 1.00000
I2 I 0.75985 0.80587 0.48549 1.00000
I3 I 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.30397 0.73446 0.50775 1.00000
Br2 Br 0.69603 0.26554 0.49225 1.00000
Br3 Br 0.54976 0.77997 0.96358 1.00000
Br4 Br 0.45024 0.22003 0.03642 1.00000
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