La(AgH3)2
Alexandria ALEXAlex-ID: agm097724694 · 空间群: Pmm2 (#25)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_5123_spg2
LaH3 H2 Ag
2025-04-29 17:04:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097724694).
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 agm097724694
data_agm097724694
_cell_length_a 3.89098
_cell_length_b 3.88951
_cell_length_c 6.93500
_cell_angle_alpha 90.01268
_cell_angle_beta 89.58774
_cell_angle_gamma 90.00125
_cell_volume 104.95157
_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
La1 La 0.60786 0.61102 0.18362 1.00000
Ag1 Ag 0.11108 0.11108 0.90712 1.00000
Ag2 Ag 0.61519 0.11147 0.60125 1.00000
H1 H 0.10954 0.61098 0.97555 1.00000
H2 H 0.61731 0.61121 0.53453 1.00000
H3 H 0.10811 0.11078 0.17958 1.00000
H4 H 0.11405 0.11150 0.63631 1.00000
H5 H 0.60578 0.11109 0.33215 1.00000
H6 H 0.61107 0.11088 0.89990 1.00000
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