NaH6Pt2S
Alexandria ALEXAlex-ID: agm007706601 · 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_1167_spg15
H3S H3Pt Na2H6Pt PtS
2024-02-09 07:20:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706601).
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 agm007706601
data_agm007706601
_cell_length_a 8.21783
_cell_length_b 8.21783
_cell_length_c 5.16288
_cell_angle_alpha 58.87010
_cell_angle_beta 58.87010
_cell_angle_gamma 58.48694
_cell_volume 239.45169
_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 0.35848 0.64152 0.25000 1.00000
Na2 Na 0.64152 0.35848 0.75000 1.00000
H1 H 0.98468 0.52226 0.40472 1.00000
H2 H 0.47774 0.01532 0.09528 1.00000
H3 H 0.01532 0.47774 0.59528 1.00000
H4 H 0.52226 0.98468 0.90472 1.00000
H5 H 0.80411 0.85236 0.22053 1.00000
H6 H 0.14764 0.19589 0.27947 1.00000
H7 H 0.19589 0.14764 0.77947 1.00000
H8 H 0.85236 0.80411 0.72053 1.00000
H9 H 0.75330 0.62124 0.22498 1.00000
H10 H 0.37876 0.24670 0.27502 1.00000
H11 H 0.24670 0.37876 0.77502 1.00000
H12 H 0.62124 0.75330 0.72498 1.00000
Pt1 Pt 0.67375 0.95549 0.53737 1.00000
Pt2 Pt 0.04451 0.32625 0.96263 1.00000
Pt3 Pt 0.32625 0.04451 0.46263 1.00000
Pt4 Pt 0.95549 0.67375 0.03737 1.00000
S1 S 0.73205 0.26795 0.25000 1.00000
S2 S 0.26795 0.73205 0.75000 1.00000
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