K2UTlS5
Alexandria ALEXAlex-ID: agm005159397 · 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
K2US4 UTl4S5 K3US4 KS3
2023-01-19 13:53:31.038915
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159397).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005159397
data_agm005159397
_cell_length_a 4.08802
_cell_length_b 9.43032
_cell_length_c 13.98665
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.51814
_cell_volume 526.38554
_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 0.86788 0.73576 0.81585 1.00000
K2 K 0.10233 0.20467 0.67102 1.00000
K3 K 0.13212 0.26424 0.31585 1.00000
K4 K 0.89767 0.79533 0.17102 1.00000
U1 U 0.78410 0.56820 0.52506 1.00000
U2 U 0.21590 0.43180 0.02506 1.00000
Tl1 Tl 0.55120 0.10240 0.93428 1.00000
Tl2 Tl 0.44880 0.89760 0.43428 1.00000
S1 S 0.34818 0.69636 0.00276 1.00000
S2 S 0.70080 0.40160 0.90077 1.00000
S3 S 0.49727 0.99455 0.77848 1.00000
S4 S 0.28299 0.56599 0.64514 1.00000
S5 S 0.93454 0.86908 0.55061 1.00000
S6 S 0.65182 0.30364 0.50276 1.00000
S7 S 0.29920 0.59840 0.40077 1.00000
S8 S 0.50273 0.00545 0.27848 1.00000
S9 S 0.71701 0.43401 0.14514 1.00000
S10 S 0.06546 0.13092 0.05061 1.00000
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