Sr3HgBr8
Alexandria ALEXAlex-ID: agm005996070 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_17_spg12
HgBr2 SrBr2
2023-09-07 18:54:31.951066
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996070).
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 agm005996070
data_agm005996070
_cell_length_a 8.97490
_cell_length_b 8.96609
_cell_length_c 8.59844
_cell_angle_alpha 121.91346
_cell_angle_beta 89.99997
_cell_angle_gamma 120.03254
_cell_volume 474.37826
_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
Sr1 Sr 0.50000 0.00000 0.00000 1.00000
Sr2 Sr 0.50000 0.50000 0.00000 1.00000
Sr3 Sr 0.00000 0.50000 0.00000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.25379 0.50758 0.76543 1.00000
Br2 Br 0.74621 0.49242 0.23457 1.00000
Br3 Br 0.23641 0.00023 0.76772 1.00000
Br4 Br 0.76383 0.00023 0.76772 1.00000
Br5 Br 0.76468 0.52936 0.76804 1.00000
Br6 Br 0.23532 0.47064 0.23196 1.00000
Br7 Br 0.23617 0.99976 0.23228 1.00000
Br8 Br 0.76359 0.99976 0.23228 1.00000
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