K4Ta2S11
Alexandria ALEXAlex-ID: agm005253034 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C11_43_spg2
K4Ta2S11
2022-12-13 05:23:48.319234
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253034).
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 agm005253034
data_agm005253034
_cell_length_a 7.60311
_cell_length_b 11.64473
_cell_length_c 11.99209
_cell_angle_alpha 68.84079
_cell_angle_beta 86.48825
_cell_angle_gamma 85.46600
_cell_volume 986.44215
_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 0.22957 0.65284 0.94721 1.00000
K2 K 0.74353 0.36890 0.50665 1.00000
K3 K 0.25647 0.63110 0.49335 1.00000
K4 K 0.47183 0.18770 0.84599 1.00000
K5 K 0.78592 0.96297 0.38741 1.00000
K6 K 0.21408 0.03703 0.61259 1.00000
K7 K 0.52817 0.81230 0.15401 1.00000
K8 K 0.77043 0.34716 0.05279 1.00000
Ta1 Ta 0.26599 0.35284 0.34078 1.00000
Ta2 Ta 0.73401 0.64716 0.65922 1.00000
Ta3 Ta 0.35481 0.13237 0.20438 1.00000
Ta4 Ta 0.64519 0.86763 0.79562 1.00000
S1 S 0.16637 0.96824 0.20359 1.00000
S2 S 0.61155 0.08256 0.11954 1.00000
S3 S 0.38845 0.91744 0.88046 1.00000
S4 S 0.23456 0.33850 0.53450 1.00000
S5 S 0.93294 0.80631 0.66417 1.00000
S6 S 0.06706 0.19369 0.33583 1.00000
S7 S 0.65413 0.63768 0.89787 1.00000
S8 S 0.34587 0.36232 0.10213 1.00000
S9 S 0.71123 0.06406 0.63448 1.00000
S10 S 0.28877 0.93594 0.36552 1.00000
S11 S 0.03693 0.62389 0.72925 1.00000
S12 S 0.96307 0.37611 0.27075 1.00000
S13 S 0.73209 0.41568 0.75917 1.00000
S14 S 0.26791 0.58432 0.24083 1.00000
S15 S 0.49140 0.18078 0.36666 1.00000
S16 S 0.18949 0.26758 0.03013 1.00000
S17 S 0.83363 0.03176 0.79641 1.00000
S18 S 0.81051 0.73242 0.96987 1.00000
S19 S 0.48658 0.51555 0.74431 1.00000
S20 S 0.51342 0.48445 0.25569 1.00000
S21 S 0.50860 0.81922 0.63334 1.00000
S22 S 0.76544 0.66150 0.46550 1.00000
