Hg4SbSe2Cl5
Alexandria ALEXAlex-ID: agm020122267 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_10_spg14
Hg4SbSe2Cl5
2024-12-26 12:33:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020122267).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm020122267
data_agm020122267
_cell_length_a 9.65375
_cell_length_b 10.58274
_cell_length_c 17.05016
_cell_angle_alpha 90.00000
_cell_angle_beta 120.58286
_cell_angle_gamma 90.00000
_cell_volume 1499.58955
_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 0.85443 0.75948 0.94812 1.00000
Hg2 Hg 0.85443 0.74052 0.44812 1.00000
Hg3 Hg 0.14557 0.24052 0.05188 1.00000
Hg4 Hg 0.14557 0.25948 0.55188 1.00000
Hg5 Hg 0.17029 0.76289 0.04783 1.00000
Hg6 Hg 0.17029 0.73711 0.54783 1.00000
Hg7 Hg 0.82971 0.23711 0.95217 1.00000
Hg8 Hg 0.82971 0.26289 0.45217 1.00000
Hg9 Hg 0.51217 0.76875 0.00354 1.00000
Hg10 Hg 0.51217 0.73125 0.50354 1.00000
Hg11 Hg 0.48783 0.23125 0.99646 1.00000
Hg12 Hg 0.48783 0.26875 0.49646 1.00000
Hg13 Hg 0.50591 0.99685 0.35473 1.00000
Hg14 Hg 0.50591 0.50315 0.85473 1.00000
Hg15 Hg 0.49409 0.00315 0.64527 1.00000
Hg16 Hg 0.49409 0.49685 0.14527 1.00000
Sb1 Sb 0.01706 0.49451 0.26389 1.00000
Sb2 Sb 0.01706 0.00549 0.76389 1.00000
Sb3 Sb 0.98294 0.50549 0.73611 1.00000
Sb4 Sb 0.98294 0.99451 0.23611 1.00000
Se1 Se 0.54065 0.74321 0.86434 1.00000
Se2 Se 0.54065 0.75679 0.36434 1.00000
Se3 Se 0.45935 0.25679 0.13566 1.00000
Se4 Se 0.45935 0.24321 0.63566 1.00000
Se5 Se 0.48394 0.76181 0.64279 1.00000
Se6 Se 0.48394 0.73819 0.14279 1.00000
Se7 Se 0.51606 0.23819 0.35721 1.00000
Se8 Se 0.51606 0.26181 0.85721 1.00000
Cl1 Cl 0.20437 0.99858 0.17312 1.00000
Cl2 Cl 0.20437 0.50142 0.67312 1.00000
Cl3 Cl 0.79563 0.00142 0.82688 1.00000
Cl4 Cl 0.79563 0.49858 0.32688 1.00000
Cl5 Cl 0.80066 0.98369 0.30284 1.00000
Cl6 Cl 0.80066 0.51631 0.80284 1.00000
Cl7 Cl 0.19934 0.01631 0.69716 1.00000
Cl8 Cl 0.19934 0.48369 0.19716 1.00000
Cl9 Cl 0.23066 0.95858 0.40034 1.00000
Cl10 Cl 0.23066 0.54142 0.90034 1.00000
Cl11 Cl 0.76934 0.04142 0.59966 1.00000
Cl12 Cl 0.76934 0.45858 0.09966 1.00000
Cl13 Cl 0.26949 0.52029 0.43835 1.00000
Cl14 Cl 0.26949 0.97971 0.93835 1.00000
Cl15 Cl 0.73051 0.47971 0.56165 1.00000
Cl16 Cl 0.73051 0.02029 0.06165 1.00000
Cl17 Cl 0.95270 0.76648 0.20276 1.00000
Cl18 Cl 0.95270 0.73352 0.70276 1.00000
Cl19 Cl 0.04730 0.23352 0.79724 1.00000
Cl20 Cl 0.04730 0.26648 0.29724 1.00000
