K2TaCuS5
Alexandria ALEXAlex-ID: agm005157683 · 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_219_spg36
K4Ta2S11 K3CuS13 K2TaCuS4 K3Ta2Cu3S8
2023-01-19 13:53:29.686937
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157683).
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
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# CIF generated by HEAS from Alexandria entry agm005157683
data_agm005157683
_cell_length_a 3.59837
_cell_length_b 10.20659
_cell_length_c 12.90567
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.15298
_cell_volume 466.56566
_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 0.87770 0.75540 0.80770 1.00000
K2 K 0.12600 0.25201 0.71443 1.00000
K3 K 0.12230 0.24460 0.30770 1.00000
K4 K 0.87400 0.74799 0.21443 1.00000
Ta1 Ta 0.76871 0.53742 0.50315 1.00000
Ta2 Ta 0.23129 0.46258 0.00315 1.00000
Cu1 Cu 0.55747 0.11494 0.94977 1.00000
Cu2 Cu 0.44253 0.88506 0.44977 1.00000
S1 S 0.34335 0.68669 0.01482 1.00000
S2 S 0.71736 0.43473 0.87407 1.00000
S3 S 0.50874 0.01748 0.80554 1.00000
S4 S 0.29048 0.58096 0.63258 1.00000
S5 S 0.90453 0.80907 0.52189 1.00000
S6 S 0.65665 0.31331 0.51482 1.00000
S7 S 0.28264 0.56527 0.37407 1.00000
S8 S 0.49126 0.98252 0.30554 1.00000
S9 S 0.70952 0.41904 0.13258 1.00000
S10 S 0.09547 0.19093 0.02189 1.00000
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