K2Rb(GaP)2
Alexandria ALEXAlex-ID: agm017239983 · 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
AB2C2D2_46_spg12
K2GaP2 Rb3GaP2 K8Rb(GaP2)3 RbGa3
2025-05-07 19:13:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017239983).
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 agm017239983
data_agm017239983
_cell_length_a 6.72229
_cell_length_b 6.72229
_cell_length_c 9.73325
_cell_angle_alpha 78.18712
_cell_angle_beta 101.81288
_cell_angle_gamma 145.69419
_cell_volume 242.14044
_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 0.30247 0.69753 0.83698 1.00000
K2 K 0.69753 0.30247 0.16302 1.00000
Rb1 Rb 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.96746 0.03254 0.11014 1.00000
Ga2 Ga 0.03254 0.96746 0.88986 1.00000
P1 P 0.58716 0.41284 0.79104 1.00000
P2 P 0.41284 0.58716 0.20896 1.00000
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