Rb(Zn3Ga4)2
Alexandria ALEXAlex-ID: agm006045461 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_62_spg148
Zn2Ga7 RbGa7 Zn
2023-08-31 22:18:27.904823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006045461).
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 agm006045461
data_agm006045461
_cell_length_a 6.86434
_cell_length_b 6.86434
_cell_length_c 6.86434
_cell_angle_alpha 74.20542
_cell_angle_beta 74.20541
_cell_angle_gamma 74.20541
_cell_volume 292.54454
_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
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.17657 0.36485 0.56196 1.00000
Zn2 Zn 0.43804 0.82343 0.63515 1.00000
Zn3 Zn 0.63515 0.43804 0.82343 1.00000
Zn4 Zn 0.36485 0.56196 0.17657 1.00000
Zn5 Zn 0.56196 0.17657 0.36485 1.00000
Zn6 Zn 0.82343 0.63515 0.43804 1.00000
Ga1 Ga 0.20314 0.51576 0.86368 1.00000
Ga2 Ga 0.13632 0.79686 0.48424 1.00000
Ga3 Ga 0.48424 0.13632 0.79686 1.00000
Ga4 Ga 0.77851 0.77851 0.77851 1.00000
Ga5 Ga 0.22149 0.22149 0.22149 1.00000
Ga6 Ga 0.51576 0.86368 0.20314 1.00000
Ga7 Ga 0.86368 0.20314 0.51576 1.00000
Ga8 Ga 0.79686 0.48424 0.13632 1.00000
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