K2CaAgI5
Alexandria ALEXAlex-ID: agm005160983 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
K6CaI8 CaI2 AgI
2023-01-07 23:31:33.237965
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005160983).
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 agm005160983
data_agm005160983
_cell_length_a 4.69409
_cell_length_b 10.68233
_cell_length_c 15.11940
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.69215
_cell_volume 739.61820
_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 0.87731 0.75462 0.82405 1.00000
K2 K 0.10839 0.21678 0.67887 1.00000
K3 K 0.12269 0.24538 0.32405 1.00000
K4 K 0.89161 0.78322 0.17887 1.00000
Ca1 Ca 0.79365 0.58729 0.52266 1.00000
Ca2 Ca 0.20635 0.41271 0.02266 1.00000
Ag1 Ag 0.56110 0.12220 0.93518 1.00000
Ag2 Ag 0.43890 0.87780 0.43518 1.00000
I1 I 0.35548 0.71095 0.00640 1.00000
I2 I 0.70021 0.40041 0.87860 1.00000
I3 I 0.49949 0.99898 0.77133 1.00000
I4 I 0.28697 0.57394 0.66540 1.00000
I5 I 0.94437 0.88874 0.54149 1.00000
I6 I 0.64452 0.28905 0.50640 1.00000
I7 I 0.29979 0.59959 0.37860 1.00000
I8 I 0.50051 0.00102 0.27133 1.00000
I9 I 0.71303 0.42606 0.16540 1.00000
I10 I 0.05563 0.11126 0.04149 1.00000
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