K2NaMgH5
Alexandria ALEXAlex-ID: agm005158376 · 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_216_spg36
NaH K2MgH4
2023-01-07 21:33:51.112251
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158376).
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 agm005158376
data_agm005158376
_cell_length_a 3.58123
_cell_length_b 7.31502
_cell_length_c 11.49984
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.16920
_cell_volume 292.09401
_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 0.84727 0.69453 0.81162 1.00000
K2 K 0.10057 0.20114 0.68588 1.00000
K3 K 0.15273 0.30547 0.31162 1.00000
K4 K 0.89943 0.79886 0.18588 1.00000
Na1 Na 0.78936 0.57873 0.52611 1.00000
Na2 Na 0.21064 0.42127 0.02611 1.00000
Mg1 Mg 0.52778 0.05556 0.94688 1.00000
Mg2 Mg 0.47222 0.94444 0.44688 1.00000
H1 H 0.39116 0.78232 0.99927 1.00000
H2 H 0.66300 0.32600 0.89809 1.00000
H3 H 0.48889 0.97777 0.79097 1.00000
H4 H 0.28267 0.56534 0.65388 1.00000
H5 H 0.95754 0.91507 0.51127 1.00000
H6 H 0.60884 0.21768 0.49927 1.00000
H7 H 0.33700 0.67400 0.39809 1.00000
H8 H 0.51111 0.02223 0.29097 1.00000
H9 H 0.71733 0.43466 0.15388 1.00000
H10 H 0.04246 0.08493 0.01127 1.00000
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