K2TaAlS5
Alexandria ALEXAlex-ID: agm005159361 · 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_210_spg36
KTaS3 KAlS2
2023-01-06 14:14:29.199844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159361).
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 agm005159361
data_agm005159361
_cell_length_a 3.63538
_cell_length_b 9.33495
_cell_length_c 14.08448
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.22830
_cell_volume 468.82292
_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 0.87198 0.74396 0.80559 1.00000
K2 K 0.09612 0.19224 0.66726 1.00000
K3 K 0.12802 0.25604 0.30559 1.00000
K4 K 0.90388 0.80776 0.16726 1.00000
Ta1 Ta 0.77565 0.55130 0.52770 1.00000
Ta2 Ta 0.22435 0.44870 0.02770 1.00000
Al1 Al 0.57284 0.14569 0.93556 1.00000
Al2 Al 0.42716 0.85431 0.43556 1.00000
S1 S 0.34435 0.68870 0.99684 1.00000
S2 S 0.69818 0.39636 0.90456 1.00000
S3 S 0.51008 0.02017 0.80522 1.00000
S4 S 0.28127 0.56255 0.64573 1.00000
S5 S 0.92900 0.85800 0.53551 1.00000
S6 S 0.65565 0.31130 0.49684 1.00000
S7 S 0.30182 0.60364 0.40456 1.00000
S8 S 0.48992 0.97983 0.30522 1.00000
S9 S 0.71873 0.43745 0.14573 1.00000
S10 S 0.07100 0.14200 0.03551 1.00000
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