LiH6Pt2S
Alexandria ALEXAlex-ID: agm007462871 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_603_spg15
H3S H3Pt Li2H6Pt PtS
2024-02-08 04:19:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007462871).
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 agm007462871
data_agm007462871
_cell_length_a 7.37505
_cell_length_b 7.37505
_cell_length_c 4.59495
_cell_angle_alpha 72.51424
_cell_angle_beta 72.51424
_cell_angle_gamma 103.32116
_cell_volume 212.76669
_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 0.70215 0.29785 0.25000 1.00000
Li2 Li 0.29785 0.70215 0.75000 1.00000
H1 H 0.66703 0.99143 0.35852 1.00000
H2 H 0.00857 0.33297 0.14148 1.00000
H3 H 0.33297 0.00857 0.64148 1.00000
H4 H 0.99143 0.66703 0.85852 1.00000
H5 H 0.75266 0.72968 0.53260 1.00000
H6 H 0.27032 0.24734 0.96740 1.00000
H7 H 0.24734 0.27032 0.46740 1.00000
H8 H 0.72968 0.75266 0.03260 1.00000
H9 H 0.53129 0.83743 0.87179 1.00000
H10 H 0.16257 0.46871 0.62821 1.00000
H11 H 0.46871 0.16257 0.12821 1.00000
H12 H 0.83743 0.53129 0.37179 1.00000
Pt1 Pt 0.93478 0.76699 0.11654 1.00000
Pt2 Pt 0.23301 0.06522 0.38346 1.00000
Pt3 Pt 0.06522 0.23301 0.88346 1.00000
Pt4 Pt 0.76699 0.93478 0.61654 1.00000
S1 S 0.22666 0.77334 0.25000 1.00000
S2 S 0.77334 0.22666 0.75000 1.00000
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