K2TiAlS5
Alexandria ALEXAlex-ID: agm005149917 · 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_78_spg36
K4Ti3S14 K(TiS2)4 K2TiS3 KAlS2
2023-01-06 14:16:11.107959
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149917).
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 agm005149917
data_agm005149917
_cell_length_a 3.60772
_cell_length_b 9.58099
_cell_length_c 13.54073
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.85213
_cell_volume 459.67258
_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 0.86504 0.73008 0.80840 1.00000
K2 K 0.11894 0.23788 0.68513 1.00000
K3 K 0.13496 0.26992 0.30840 1.00000
K4 K 0.88106 0.76212 0.18513 1.00000
Ti1 Ti 0.78206 0.56411 0.51769 1.00000
Ti2 Ti 0.21794 0.43589 0.01769 1.00000
Al1 Al 0.57503 0.15006 0.93863 1.00000
Al2 Al 0.42497 0.84994 0.43863 1.00000
S1 S 0.33481 0.66962 0.00294 1.00000
S2 S 0.69183 0.38365 0.88969 1.00000
S3 S 0.50611 0.01221 0.80629 1.00000
S4 S 0.29200 0.58399 0.63484 1.00000
S5 S 0.93215 0.86429 0.54036 1.00000
S6 S 0.66519 0.33038 0.50294 1.00000
S7 S 0.30817 0.61635 0.38969 1.00000
S8 S 0.49389 0.98779 0.30629 1.00000
S9 S 0.70800 0.41601 0.13484 1.00000
S10 S 0.06785 0.13571 0.04036 1.00000
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