KTaH6
Alexandria ALEXAlex-ID: agm080949325 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1622_spg1
KTaH6
2025-02-24 11:35:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080949325).
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 agm080949325
data_agm080949325
_cell_length_a 7.02914
_cell_length_b 7.75412
_cell_length_c 7.24224
_cell_angle_alpha 116.79337
_cell_angle_beta 89.62719
_cell_angle_gamma 86.96919
_cell_volume 351.66034
_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 0.83073 0.07954 0.02129 1.00000
K2 K 0.63500 0.42174 0.69476 1.00000
K3 K 0.32272 0.08108 0.82282 1.00000
K4 K 0.13589 0.41421 0.49313 1.00000
Ta1 Ta 0.57004 0.62451 0.30137 1.00000
Ta2 Ta 0.89826 0.87258 0.42449 1.00000
Ta3 Ta 0.10031 0.56934 0.06581 1.00000
Ta4 Ta 0.36940 0.93299 0.24810 1.00000
H1 H 0.97032 0.81568 0.15319 1.00000
H2 H 0.44470 0.61019 0.51058 1.00000
H3 H 0.50660 0.11729 0.24399 1.00000
H4 H 0.09093 0.35289 0.10469 1.00000
H5 H 0.46553 0.88236 0.99560 1.00000
H6 H 0.66025 0.40937 0.32314 1.00000
H7 H 0.83496 0.61762 0.21290 1.00000
H8 H 0.13180 0.99708 0.43273 1.00000
H9 H 0.96383 0.38803 0.87877 1.00000
H10 H 0.73297 0.74635 0.53706 1.00000
H11 H 0.09297 0.68342 0.36238 1.00000
H12 H 0.20449 0.07035 0.16272 1.00000
H13 H 0.02099 0.87816 0.64387 1.00000
H14 H 0.61118 0.42270 0.05088 1.00000
H15 H 0.37490 0.81255 0.42853 1.00000
H16 H 0.00828 0.62869 0.86776 1.00000
H17 H 0.37760 0.14543 0.49997 1.00000
H18 H 0.50145 0.68867 0.09002 1.00000
H19 H 0.26671 0.43591 0.84547 1.00000
H20 H 0.81093 0.08602 0.65895 1.00000
H21 H 0.23654 0.75291 0.01882 1.00000
H22 H 0.33660 0.50151 0.18459 1.00000
H23 H 0.85927 0.07886 0.37663 1.00000
H24 H 0.63382 0.88197 0.34498 1.00000
