TiPdPb2O5
Alexandria ALEXAlex-ID: agm005149778 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_328_spg36
Pd6PbO8 TiPbO3 Pd PbO
2023-01-25 22:30:59.676272
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149778).
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 agm005149778
data_agm005149778
_cell_length_a 3.10428
_cell_length_b 8.34689
_cell_length_c 10.60397
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.71676
_cell_volume 269.96802
_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
Ti1 Ti 0.77424 0.54848 0.50884 1.00000
Ti2 Ti 0.22576 0.45152 0.00884 1.00000
Pd1 Pd 0.54610 0.09221 0.94992 1.00000
Pd2 Pd 0.45390 0.90779 0.44992 1.00000
Pb1 Pb 0.88641 0.77282 0.78218 1.00000
Pb2 Pb 0.13798 0.27597 0.69300 1.00000
Pb3 Pb 0.11359 0.22718 0.28218 1.00000
Pb4 Pb 0.86202 0.72403 0.19300 1.00000
O1 O 0.33909 0.67817 0.02588 1.00000
O2 O 0.71499 0.42998 0.89521 1.00000
O3 O 0.49625 0.99251 0.77666 1.00000
O4 O 0.28005 0.56010 0.63968 1.00000
O5 O 0.90425 0.80851 0.55259 1.00000
O6 O 0.66091 0.32183 0.52588 1.00000
O7 O 0.28501 0.57002 0.39521 1.00000
O8 O 0.50375 0.00749 0.27666 1.00000
O9 O 0.71995 0.43990 0.13968 1.00000
O10 O 0.09575 0.19149 0.05259 1.00000
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