Sr4HgH2
Alexandria ALEXAlex-ID: agm095965254 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_165_spg2
Sr4Hg3 Sr SrH2
2025-04-10 19:48:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095965254).
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 agm095965254
data_agm095965254
_cell_length_a 4.15565
_cell_length_b 6.43438
_cell_length_c 8.86991
_cell_angle_alpha 89.54810
_cell_angle_beta 93.28144
_cell_angle_gamma 103.33027
_cell_volume 230.40136
_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 0.69199 0.81683 0.90293 1.00000
Sr2 Sr 0.79707 0.79291 0.38647 1.00000
Sr3 Sr 0.40396 0.25976 0.61485 1.00000
Sr4 Sr 0.41656 0.22466 0.16202 1.00000
Hg1 Hg 0.99384 0.39935 0.88184 1.00000
H1 H 0.83097 0.00040 0.15465 1.00000
H2 H 0.36562 0.00608 0.39724 1.00000
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