BaSrYPtO6
Alexandria ALEXAlex-ID: agm011308655 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_4_spg7
Sr2YPtO6 Ba2YPtO6
2024-03-07 11:28:06.522451
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011308655).
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 agm011308655
data_agm011308655
_cell_length_a 5.92706
_cell_length_b 5.94575
_cell_length_c 10.24049
_cell_angle_alpha 54.82658
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 294.99044
_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 0.24128 0.24759 0.25068 1.00000
Ba2 Ba 0.75872 0.24759 0.75068 1.00000
Sr1 Sr 0.27295 0.75930 0.74846 1.00000
Sr2 Sr 0.72705 0.75930 0.24846 1.00000
Y1 Y 0.24621 0.49990 0.50029 1.00000
Y2 Y 0.75379 0.49990 0.00029 1.00000
Pt1 Pt 0.25140 0.99979 0.99976 1.00000
Pt2 Pt 0.74860 0.99979 0.49976 1.00000
O1 O 0.00854 0.18090 0.53140 1.00000
O2 O 0.99146 0.18090 0.03140 1.00000
O3 O 0.49780 0.80140 0.47406 1.00000
O4 O 0.50220 0.80140 0.97406 1.00000
O5 O 0.52169 0.22171 0.52605 1.00000
O6 O 0.47831 0.22171 0.02605 1.00000
O7 O 0.96325 0.77252 0.46876 1.00000
O8 O 0.03675 0.77252 0.96876 1.00000
O9 O 0.73786 0.71854 0.73681 1.00000
O10 O 0.26214 0.71854 0.23681 1.00000
O11 O 0.75319 0.29834 0.26372 1.00000
O12 O 0.24681 0.29834 0.76372 1.00000
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