KAlH6
Alexandria ALEXAlex-ID: agm095929509 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1927_spg4
KAlH6
2025-05-28 02:24:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095929509).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm095929509
data_agm095929509
_cell_length_a 5.22692
_cell_length_b 7.15241
_cell_length_c 11.55135
_cell_angle_alpha 90.01720
_cell_angle_beta 97.58054
_cell_angle_gamma 89.95154
_cell_volume 428.07399
_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 0.16376 0.50307 0.89519 1.00000
K2 K 0.34291 0.55652 0.37071 1.00000
K3 K 0.65716 0.05662 0.12925 1.00000
K4 K 0.83618 0.00294 0.60478 1.00000
Al1 Al 0.24647 0.06341 0.36436 1.00000
Al2 Al 0.33494 0.95583 0.84613 1.00000
Al3 Al 0.66540 0.45593 0.65385 1.00000
Al4 Al 0.75320 0.56340 0.13569 1.00000
H1 H 0.12216 0.27520 0.12126 1.00000
H2 H 0.14226 0.64894 0.60381 1.00000
H3 H 0.85784 0.14907 0.89603 1.00000
H4 H 0.87799 0.77546 0.37877 1.00000
H5 H 0.03077 0.17447 0.42655 1.00000
H6 H 0.51484 0.81494 0.93348 1.00000
H7 H 0.48550 0.31499 0.56662 1.00000
H8 H 0.96914 0.67412 0.07366 1.00000
H9 H 0.14472 0.22167 0.06684 1.00000
H10 H 0.25459 0.71395 0.59888 1.00000
H11 H 0.74536 0.21405 0.90106 1.00000
H12 H 0.85516 0.72174 0.43305 1.00000
H13 H 0.30396 0.14464 0.92307 1.00000
H14 H 0.40653 0.91559 0.45409 1.00000
H15 H 0.59328 0.41569 0.04592 1.00000
H16 H 0.69630 0.64453 0.57680 1.00000
H17 H 0.05078 0.85783 0.81376 1.00000
H18 H 0.44553 0.20715 0.31206 1.00000
H19 H 0.55403 0.70744 0.18791 1.00000
H20 H 0.94958 0.35771 0.68632 1.00000
H21 H 0.10644 0.93949 0.25416 1.00000
H22 H 0.44043 0.00686 0.72439 1.00000
H23 H 0.55983 0.50737 0.77557 1.00000
H24 H 0.89296 0.43940 0.24596 1.00000
