KRb(AlI4)2
Alexandria ALEXAlex-ID: agm064065441 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_111_spg119
KAlI4 RbAlI4
2024-12-25 16:12:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064065441).
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 agm064065441
data_agm064065441
_cell_length_a 9.65452
_cell_length_b 9.65452
_cell_length_c 9.65452
_cell_angle_alpha 102.85569
_cell_angle_beta 102.85569
_cell_angle_gamma 123.71123
_cell_volume 660.06397
_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 0.75000 0.25000 0.50000 1.00000
Rb1 Rb 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.25000 0.75000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
I1 I 0.41989 0.74943 0.32954 1.00000
I2 I 0.99068 0.16413 0.82655 1.00000
I3 I 0.33758 0.16413 0.17345 1.00000
I4 I 0.41989 0.09035 0.67046 1.00000
I5 I 0.83587 0.00932 0.17345 1.00000
I6 I 0.25057 0.58011 0.67046 1.00000
I7 I 0.90965 0.58011 0.32954 1.00000
I8 I 0.83587 0.66242 0.82655 1.00000
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