BaH6Pt2S
Alexandria ALEXAlex-ID: agm007472669 · 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_1201_spg15
BaH6Pt PtS
2024-05-04 04:11:58.470874
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007472669).
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 agm007472669
data_agm007472669
_cell_length_a 8.06180
_cell_length_b 8.06180
_cell_length_c 4.36231
_cell_angle_alpha 81.89506
_cell_angle_beta 81.89506
_cell_angle_gamma 111.25260
_cell_volume 255.86517
_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
Ba1 Ba 0.68640 0.31360 0.75000 1.00000
Ba2 Ba 0.31360 0.68640 0.25000 1.00000
H1 H 0.13494 0.23952 0.55743 1.00000
H2 H 0.76048 0.86506 0.94257 1.00000
H3 H 0.86506 0.76048 0.44257 1.00000
H4 H 0.23952 0.13494 0.05743 1.00000
H5 H 0.44769 0.35307 0.27388 1.00000
H6 H 0.64693 0.55231 0.22612 1.00000
H7 H 0.55231 0.64693 0.72612 1.00000
H8 H 0.35307 0.44769 0.77388 1.00000
H9 H 0.08011 0.46067 0.81200 1.00000
H10 H 0.53933 0.91989 0.68800 1.00000
H11 H 0.91989 0.53933 0.18800 1.00000
H12 H 0.46067 0.08011 0.31200 1.00000
Pt1 Pt 0.29963 0.15032 0.43108 1.00000
Pt2 Pt 0.84968 0.70037 0.06892 1.00000
Pt3 Pt 0.70037 0.84968 0.56892 1.00000
Pt4 Pt 0.15032 0.29963 0.93108 1.00000
S1 S 0.14502 0.85498 0.75000 1.00000
S2 S 0.85498 0.14502 0.25000 1.00000
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