K7TaAs4
Alexandria ALEXAlex-ID: agm020046353 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_1017_spg62
K7TaAs4
2024-11-10 10:42:47.025348
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020046353).
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 agm020046353
data_agm020046353
_cell_length_a 8.44864
_cell_length_b 10.28857
_cell_length_c 18.76420
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1631.06675
_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 0.43602 0.75000 0.99145 1.00000
K2 K 0.56398 0.25000 0.00855 1.00000
K3 K 0.93602 0.25000 0.50855 1.00000
K4 K 0.06398 0.75000 0.49145 1.00000
K5 K 0.71062 0.53338 0.91386 1.00000
K6 K 0.28938 0.46662 0.08614 1.00000
K7 K 0.21062 0.46662 0.58614 1.00000
K8 K 0.28938 0.03338 0.08614 1.00000
K9 K 0.78938 0.53338 0.41386 1.00000
K10 K 0.71062 0.96662 0.91386 1.00000
K11 K 0.78938 0.96662 0.41386 1.00000
K12 K 0.21062 0.03338 0.58614 1.00000
K13 K 0.51981 0.54692 0.73713 1.00000
K14 K 0.48019 0.45308 0.26287 1.00000
K15 K 0.01981 0.45308 0.76287 1.00000
K16 K 0.48019 0.04692 0.26287 1.00000
K17 K 0.98019 0.54692 0.23713 1.00000
K18 K 0.51981 0.95308 0.73713 1.00000
K19 K 0.98019 0.95308 0.23713 1.00000
K20 K 0.01981 0.04692 0.76287 1.00000
K21 K 0.18696 0.75000 0.83719 1.00000
K22 K 0.81304 0.25000 0.16281 1.00000
K23 K 0.68696 0.25000 0.66281 1.00000
K24 K 0.31304 0.75000 0.33719 1.00000
K25 K 0.53202 0.75000 0.55649 1.00000
K26 K 0.46798 0.25000 0.44351 1.00000
K27 K 0.03202 0.25000 0.94351 1.00000
K28 K 0.96798 0.75000 0.05649 1.00000
Ta1 Ta 0.90711 0.75000 0.66296 1.00000
Ta2 Ta 0.09289 0.25000 0.33704 1.00000
Ta3 Ta 0.40711 0.25000 0.83704 1.00000
Ta4 Ta 0.59289 0.75000 0.16296 1.00000
As1 As 0.20623 0.75000 0.66282 1.00000
As2 As 0.79377 0.25000 0.33718 1.00000
As3 As 0.70623 0.25000 0.83718 1.00000
As4 As 0.29377 0.75000 0.16282 1.00000
As5 As 0.81355 0.75000 0.78989 1.00000
As6 As 0.18645 0.25000 0.21011 1.00000
As7 As 0.31355 0.25000 0.71011 1.00000
As8 As 0.68645 0.75000 0.28989 1.00000
As9 As 0.81673 0.54523 0.59833 1.00000
As10 As 0.18327 0.45477 0.40167 1.00000
As11 As 0.31673 0.45477 0.90167 1.00000
As12 As 0.18327 0.04523 0.40167 1.00000
As13 As 0.68327 0.54523 0.09833 1.00000
As14 As 0.81673 0.95477 0.59833 1.00000
As15 As 0.68327 0.95477 0.09833 1.00000
As16 As 0.31673 0.04523 0.90167 1.00000
