K(GaBr2)2
Alexandria ALEXAlex-ID: agm096460147 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_22_spg12
GaBr KGaBr3
2025-04-12 05:07:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096460147).
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 agm096460147
data_agm096460147
_cell_length_a 4.87333
_cell_length_b 6.51915
_cell_length_c 9.63597
_cell_angle_alpha 88.14975
_cell_angle_beta 120.17003
_cell_angle_gamma 89.80689
_cell_volume 264.45845
_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
K1 K 0.07059 0.50099 0.78499 1.00000
Ga1 Ga 0.91938 0.03309 0.13203 1.00000
Ga2 Ga 0.22397 0.96719 0.43997 1.00000
Br1 Br 0.83006 0.39933 0.04513 1.00000
Br2 Br 0.82200 0.07461 0.53849 1.00000
Br3 Br 0.31141 0.60016 0.52489 1.00000
Br4 Br 0.32259 0.92463 0.03448 1.00000
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