P2H5Pt2
Alexandria ALEXAlex-ID: agm007133852 · 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
A2B2C5_1511_spg1
H3Pt P2H4Pt P2Pt
2024-01-27 21:11:42.321379
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133852).
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 agm007133852
data_agm007133852
_cell_length_a 6.23251
_cell_length_b 6.48588
_cell_length_c 7.53091
_cell_angle_alpha 87.56120
_cell_angle_beta 112.84482
_cell_angle_gamma 120.69550
_cell_volume 236.54018
_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
P1 P 0.65899 0.45453 0.58891 1.00000
P2 P 0.46291 0.66705 0.51039 1.00000
P3 P 0.32259 0.00196 0.03756 1.00000
P4 P 0.66522 0.02729 0.00378 1.00000
H1 H 0.55267 0.77424 0.95310 1.00000
H2 H 0.08971 0.81431 0.65323 1.00000
H3 H 0.85770 0.08014 0.20187 1.00000
H4 H 0.47346 0.25026 0.13358 1.00000
H5 H 0.90795 0.76604 0.11397 1.00000
H6 H 0.08891 0.19052 0.91823 1.00000
H7 H 0.16244 0.45549 0.76750 1.00000
H8 H 0.89578 0.55408 0.30439 1.00000
H9 H 0.29816 0.99798 0.39534 1.00000
H10 H 0.04163 0.51013 0.05682 1.00000
Pt1 Pt 0.92841 0.88824 0.74871 1.00000
Pt2 Pt 0.05152 0.53830 0.54685 1.00000
Pt3 Pt 0.17155 0.75135 0.24072 1.00000
Pt4 Pt 0.87040 0.27809 0.82506 1.00000
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