K
Alexandria ALEXAlex-ID: agm030757162 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A_1093_spg2
K
2025-01-15 13:12:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030757162).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm030757162
data_agm030757162
_cell_length_a 11.88501
_cell_length_b 11.35042
_cell_length_c 11.91188
_cell_angle_alpha 77.06225
_cell_angle_beta 122.26755
_cell_angle_gamma 102.83965
_cell_volume 1313.93097
_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 0.15525 0.37391 0.58923 1.00000
K2 K 0.78374 0.87027 0.97033 1.00000
K3 K 0.84475 0.62609 0.41077 1.00000
K4 K 0.21626 0.12973 0.02967 1.00000
K5 K 0.50000 0.50000 0.00000 1.00000
K6 K 0.50000 0.00000 0.50000 1.00000
K7 K 0.29661 0.79343 0.69520 1.00000
K8 K 0.82360 0.27974 0.72007 1.00000
K9 K 0.70339 0.20657 0.30480 1.00000
K10 K 0.17640 0.72026 0.27993 1.00000
K11 K 0.10525 0.59451 0.90420 1.00000
K12 K 0.94497 0.94115 0.66354 1.00000
K13 K 0.89475 0.40549 0.09580 1.00000
K14 K 0.05503 0.05885 0.33646 1.00000
K15 K 0.49602 0.16281 0.83247 1.00000
K16 K 0.61456 0.60866 0.66406 1.00000
K17 K 0.50398 0.83719 0.16753 1.00000
K18 K 0.38544 0.39134 0.33594 1.00000
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