TaPt(PbO3)2
Alexandria ALEXAlex-ID: agm004965645 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_394_spg166
Pt2PbO4 Ta10Pb14O39 PbO
2022-07-31 09:48:39.119531
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004965645).
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 agm004965645
data_agm004965645
_cell_length_a 5.78888
_cell_length_b 5.78888
_cell_length_c 10.73183
_cell_angle_alpha 74.35323
_cell_angle_beta 74.35323
_cell_angle_gamma 60.00000
_cell_volume 295.96491
_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
Ta1 Ta 0.59442 0.59442 0.21675 1.00000
Ta2 Ta 0.40558 0.40558 0.78325 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Pb1 Pb 0.88555 0.88555 0.34335 1.00000
Pb2 Pb 0.11445 0.11445 0.65665 1.00000
Pb3 Pb 0.72625 0.72625 0.82125 1.00000
Pb4 Pb 0.27375 0.27375 0.17875 1.00000
O1 O 0.86914 0.39581 0.33925 1.00000
O2 O 0.39581 0.86914 0.33925 1.00000
O3 O 0.39581 0.39581 0.33925 1.00000
O4 O 0.13086 0.60419 0.66075 1.00000
O5 O 0.60419 0.13086 0.66075 1.00000
O6 O 0.60419 0.60419 0.66075 1.00000
O7 O 0.71944 0.20039 0.87979 1.00000
O8 O 0.20039 0.71944 0.87979 1.00000
O9 O 0.20039 0.20039 0.87979 1.00000
O10 O 0.28056 0.79961 0.12021 1.00000
O11 O 0.79961 0.28056 0.12021 1.00000
O12 O 0.79961 0.79961 0.12021 1.00000
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