Li(Ag3Br4)2
Alexandria ALEXAlex-ID: agm006010299 · 空间群: P-3 (#147)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_260_spg147
AgBr Br LiBr
2023-08-31 08:18:27.044830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010299).
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 agm006010299
data_agm006010299
_cell_length_a 5.76795
_cell_length_b 9.63324
_cell_length_c 9.63323
_cell_angle_alpha 120.00029
_cell_angle_beta 90.00003
_cell_angle_gamma 89.99983
_cell_volume 463.54898
_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
Li1 Li 0.50000 1.00000 0.00000 1.00000
Ag1 Ag 0.77323 0.83662 0.18662 1.00000
Ag2 Ag 0.77323 0.81338 0.65001 1.00000
Ag3 Ag 0.77323 0.34999 0.16338 1.00000
Ag4 Ag 0.22677 0.16338 0.81338 1.00000
Ag5 Ag 0.22677 0.18662 0.34999 1.00000
Ag6 Ag 0.22677 0.65001 0.83662 1.00000
Br1 Br 0.73517 0.16181 0.30810 1.00000
Br2 Br 0.73517 0.69190 0.85371 1.00000
Br3 Br 0.73518 0.14630 0.83819 1.00000
Br4 Br 0.26483 0.83819 0.69190 1.00000
Br5 Br 0.26483 0.30810 0.14629 1.00000
Br6 Br 0.26483 0.85370 0.16181 1.00000
Br7 Br 0.24254 0.33333 0.66667 1.00000
Br8 Br 0.75746 0.66667 0.33333 1.00000
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