RbGa3I8
Alexandria ALEXAlex-ID: agm005995290 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_37_spg12
GaI2 RbGaI3 GaI3
2023-09-08 02:34:55.251800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995290).
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 agm005995290
data_agm005995290
_cell_length_a 7.61657
_cell_length_b 7.61657
_cell_length_c 11.20745
_cell_angle_alpha 93.88071
_cell_angle_beta 93.88072
_cell_angle_gamma 68.72902
_cell_volume 603.83479
_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
Ga1 Ga 0.60969 0.60969 0.26764 1.00000
Ga2 Ga 0.39031 0.39031 0.73236 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
I1 I 0.27290 0.75832 0.72627 1.00000
I2 I 0.69461 0.69461 0.06616 1.00000
I3 I 0.75832 0.27290 0.72627 1.00000
I4 I 0.26051 0.26051 0.54272 1.00000
I5 I 0.24168 0.72710 0.27373 1.00000
I6 I 0.73949 0.73949 0.45728 1.00000
I7 I 0.72710 0.24168 0.27373 1.00000
I8 I 0.30539 0.30539 0.93384 1.00000
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