K2Na7Ca3
Alexandria ALEXAlex-ID: agm025647516 · 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
A2B3C7_90_spg166
KNa2 Na Ca
2025-05-17 04:01:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025647516).
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 agm025647516
data_agm025647516
_cell_length_a 7.27977
_cell_length_b 7.27977
_cell_length_c 11.81382
_cell_angle_alpha 73.79301
_cell_angle_beta 106.20699
_cell_angle_gamma 119.89941
_cell_volume 513.75445
_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 0.66434 0.33566 0.99007 1.00000
K2 K 0.33566 0.66434 0.00993 1.00000
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.38235 0.08496 0.71576 1.00000
Na3 Na 0.91504 0.61765 0.71576 1.00000
Na4 Na 0.39288 0.60712 0.71758 1.00000
Na5 Na 0.61765 0.91504 0.28424 1.00000
Na6 Na 0.60712 0.39288 0.28242 1.00000
Na7 Na 0.08496 0.38235 0.28424 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.85358 0.14642 0.58288 1.00000
Ca3 Ca 0.14642 0.85358 0.41712 1.00000
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