Ba12Tb3Pd5O24
Alexandria ALEXAlex-ID: agm017177451 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C12D24_0_spg5
BaTb2O4 Ba4PdO6 Ba2PdO3 Ba4(PdO3)3
2025-03-11 04:50:39.656121
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017177451).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm017177451
data_agm017177451
_cell_length_a 7.25863
_cell_length_b 7.25863
_cell_length_c 14.23623
_cell_angle_alpha 86.88571
_cell_angle_beta 93.11429
_cell_angle_gamma 87.98603
_cell_volume 747.31449
_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 0.90138 0.90138 0.50000 1.00000
Ba2 Ba 0.87944 0.87944 0.00000 1.00000
Ba3 Ba 0.60183 0.25576 0.31405 1.00000
Ba4 Ba 0.62347 0.24648 0.81643 1.00000
Ba5 Ba 0.24648 0.62347 0.18357 1.00000
Ba6 Ba 0.25576 0.60183 0.68595 1.00000
Ba7 Ba 0.38486 0.75694 0.43820 1.00000
Ba8 Ba 0.38073 0.74590 0.93441 1.00000
Ba9 Ba 0.75694 0.38486 0.56180 1.00000
Ba10 Ba 0.74590 0.38073 0.06559 1.00000
Ba11 Ba 0.11278 0.12124 0.25668 1.00000
Ba12 Ba 0.12124 0.11278 0.74332 1.00000
Tb1 Tb 0.25011 0.25011 0.00000 1.00000
Tb2 Tb 0.74612 0.75024 0.24977 1.00000
Tb3 Tb 0.75024 0.74612 0.75023 1.00000
Pd1 Pd 0.99250 0.49671 0.37347 1.00000
Pd2 Pd 0.99993 0.49725 0.87435 1.00000
Pd3 Pd 0.49671 0.99250 0.62653 1.00000
Pd4 Pd 0.49725 0.99993 0.12565 1.00000
Pd5 Pd 0.31998 0.31998 0.50000 1.00000
O1 O 0.92535 0.22635 0.41037 1.00000
O2 O 0.96267 0.21537 0.92297 1.00000
O3 O 0.27611 0.39826 0.35779 1.00000
O4 O 0.30673 0.38762 0.85816 1.00000
O5 O 0.11018 0.52329 0.51101 1.00000
O6 O 0.09125 0.53524 0.01356 1.00000
O7 O 0.46185 0.90660 0.26533 1.00000
O8 O 0.46767 0.89896 0.76770 1.00000
O9 O 0.60796 0.70566 0.60715 1.00000
O10 O 0.60303 0.69634 0.10849 1.00000
O11 O 0.77988 0.03628 0.17352 1.00000
O12 O 0.77876 0.03713 0.67141 1.00000
O13 O 0.03713 0.77876 0.32859 1.00000
O14 O 0.03628 0.77988 0.82648 1.00000
O15 O 0.70566 0.60796 0.39285 1.00000
O16 O 0.69634 0.60303 0.89151 1.00000
O17 O 0.89896 0.46767 0.23230 1.00000
O18 O 0.90660 0.46185 0.73467 1.00000
O19 O 0.52329 0.11018 0.48899 1.00000
O20 O 0.53524 0.09125 0.98644 1.00000
O21 O 0.38762 0.30673 0.14184 1.00000
O22 O 0.39826 0.27611 0.64221 1.00000
O23 O 0.22635 0.92535 0.58963 1.00000
O24 O 0.21537 0.96267 0.07703 1.00000
