Sr3Tb2Ni2PdO10
Alexandria ALEXAlex-ID: agm010307315 · 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
AB2C2D3E10_5_spg12
Sr3NiPdO6 NiO Tb2O3
2025-01-22 22:14:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010307315).
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 agm010307315
data_agm010307315
_cell_length_a 6.80254
_cell_length_b 6.80254
_cell_length_c 7.38977
_cell_angle_alpha 75.04589
_cell_angle_beta 104.95411
_cell_angle_gamma 130.20659
_cell_volume 250.36990
_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
Sr1 Sr 0.35718 0.64282 0.97586 1.00000
Sr2 Sr 0.64282 0.35718 0.02414 1.00000
Sr3 Sr 0.50000 0.50000 0.50000 1.00000
Tb1 Tb 0.81208 0.18792 0.62698 1.00000
Tb2 Tb 0.18792 0.81208 0.37302 1.00000
Ni1 Ni 0.90011 0.09989 0.27073 1.00000
Ni2 Ni 0.09989 0.90011 0.72927 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
O1 O 0.21789 0.26400 0.79010 1.00000
O2 O 0.78211 0.73600 0.20990 1.00000
O3 O 0.26400 0.21789 0.20990 1.00000
O4 O 0.73600 0.78211 0.79010 1.00000
O5 O 0.83261 0.16739 0.98012 1.00000
O6 O 0.16739 0.83261 0.01988 1.00000
O7 O 0.93836 0.58543 0.62040 1.00000
O8 O 0.06164 0.41457 0.37960 1.00000
O9 O 0.58543 0.93836 0.37960 1.00000
O10 O 0.41457 0.06164 0.62040 1.00000
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