PH(Pt3Pb)2
Alexandria ALEXAlex-ID: agm007635683 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_0_spg164
HPt8Pb3 H3Pt P2Pt5 PtPb
2024-03-16 11:11:54.251053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007635683).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007635683
data_agm007635683
_cell_length_a 5.22752
_cell_length_b 5.22778
_cell_length_c 7.11379
_cell_angle_alpha 94.86349
_cell_angle_beta 94.85254
_cell_angle_gamma 66.50936
_cell_volume 177.37983
_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 0.00000 0.00000 0.50000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.59511 0.12140 0.65504 1.00000
Pt2 Pt 0.12149 0.12174 0.81740 1.00000
Pt3 Pt 0.87884 0.40471 0.34490 1.00000
Pt4 Pt 0.12116 0.59529 0.65510 1.00000
Pt5 Pt 0.87851 0.87826 0.18260 1.00000
Pt6 Pt 0.40489 0.87860 0.34496 1.00000
Pb1 Pb 0.35396 0.35372 0.14184 1.00000
Pb2 Pb 0.64604 0.64628 0.85816 1.00000
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