Li2Pa(TiS3)2
Alexandria ALEXAlex-ID: agm004580366 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_25_spg12
Ti3S4 Li3PaS4 PaS2
2022-06-24 02:55:59.079258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580366).
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 agm004580366
data_agm004580366
_cell_length_a 6.30529
_cell_length_b 6.30529
_cell_length_c 6.57384
_cell_angle_alpha 99.20894
_cell_angle_beta 99.20894
_cell_angle_gamma 120.41493
_cell_volume 213.37603
_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
Li1 Li 0.83318 0.16682 0.00000 1.00000
Li2 Li 0.16682 0.83318 0.00000 1.00000
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.33472 0.66528 0.50000 1.00000
Ti2 Ti 0.66528 0.33472 0.50000 1.00000
S1 S 0.73040 0.73040 0.73910 1.00000
S2 S 0.07487 0.42834 0.73700 1.00000
S3 S 0.26960 0.26960 0.26090 1.00000
S4 S 0.42834 0.07487 0.73700 1.00000
S5 S 0.92513 0.57166 0.26300 1.00000
S6 S 0.57166 0.92513 0.26300 1.00000
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