Tl2AgGeBr5
Alexandria ALEXAlex-ID: agm005149203 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
Tl2AgBr3 TlGeBr3 AgBr
2023-01-07 21:18:10.392043
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149203).
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 agm005149203
data_agm005149203
_cell_length_a 4.30184
_cell_length_b 9.97784
_cell_length_c 14.30475
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.44894
_cell_volume 599.56703
_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
Tl1 Tl 0.87046 0.74092 0.79155 1.00000
Tl2 Tl 0.09285 0.18569 0.67125 1.00000
Tl3 Tl 0.12954 0.25908 0.29155 1.00000
Tl4 Tl 0.90715 0.81431 0.17125 1.00000
Ag1 Ag 0.56227 0.12454 0.95275 1.00000
Ag2 Ag 0.43773 0.87546 0.45275 1.00000
Ge1 Ge 0.77902 0.55804 0.51927 1.00000
Ge2 Ge 0.22098 0.44196 0.01927 1.00000
Br1 Br 0.35270 0.70541 0.99333 1.00000
Br2 Br 0.70132 0.40264 0.88749 1.00000
Br3 Br 0.49898 0.99796 0.78856 1.00000
Br4 Br 0.27234 0.54469 0.65477 1.00000
Br5 Br 0.94328 0.88656 0.56501 1.00000
Br6 Br 0.64730 0.29459 0.49333 1.00000
Br7 Br 0.29868 0.59736 0.38749 1.00000
Br8 Br 0.50102 0.00204 0.28856 1.00000
Br9 Br 0.72766 0.45531 0.15477 1.00000
Br10 Br 0.05672 0.11344 0.06501 1.00000
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