SrPrNbCdO6
Alexandria ALEXAlex-ID: agm011663405 · 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
Sr5Nb4O15 Sr4Nb2O9 Pr3NbO7 CdO
2024-04-23 14:40:09.666124
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011663405).
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 agm011663405
data_agm011663405
_cell_length_a 6.01619
_cell_length_b 5.75438
_cell_length_c 10.03867
_cell_angle_alpha 55.38958
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 286.03117
_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 0.20068 0.76006 0.25124 1.00000
Sr2 Sr 0.79932 0.76006 0.75124 1.00000
Pr1 Pr 0.31258 0.22404 0.75629 1.00000
Pr2 Pr 0.68742 0.22404 0.25629 1.00000
Nb1 Nb 0.75333 0.49757 0.50113 1.00000
Nb2 Nb 0.24667 0.49757 0.00113 1.00000
Cd1 Cd 0.24272 0.99454 0.50276 1.00000
Cd2 Cd 0.75728 0.99454 0.00276 1.00000
O1 O 0.79245 0.60639 0.26946 1.00000
O2 O 0.20755 0.60639 0.76946 1.00000
O3 O 0.70114 0.36331 0.73136 1.00000
O4 O 0.29886 0.36331 0.23136 1.00000
O5 O 0.56005 0.17668 0.54564 1.00000
O6 O 0.43995 0.17668 0.04564 1.00000
O7 O 0.92782 0.84562 0.44472 1.00000
O8 O 0.07218 0.84562 0.94472 1.00000
O9 O 0.04165 0.27433 0.56316 1.00000
O10 O 0.95835 0.27433 0.06316 1.00000
O11 O 0.48527 0.75746 0.43424 1.00000
O12 O 0.51473 0.75746 0.93424 1.00000
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