NaH6PtS2
Alexandria ALEXAlex-ID: agm007697116 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2479_spg1
NaHS H3S Na2H6Pt PtS
2024-02-08 01:58:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007697116).
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 agm007697116
data_agm007697116
_cell_length_a 5.52162
_cell_length_b 5.33761
_cell_length_c 5.92031
_cell_angle_alpha 87.96791
_cell_angle_beta 112.22938
_cell_angle_gamma 119.54563
_cell_volume 138.01818
_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
Na1 Na 0.49465 0.11299 0.63607 1.00000
H1 H 0.90781 0.87415 0.30839 1.00000
H2 H 0.75478 0.87167 0.90809 1.00000
H3 H 0.16711 0.40347 0.66980 1.00000
H4 H 0.19411 0.08915 0.02880 1.00000
H5 H 0.65325 0.44979 0.17506 1.00000
H6 H 0.02243 0.38679 0.95912 1.00000
Pt1 Pt 0.96963 0.13636 0.14064 1.00000
S1 S 0.54054 0.15637 0.16642 1.00000
S2 S 0.29569 0.51928 0.50762 1.00000
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