Sr2Ca2Nb3CdO12
Alexandria ALEXAlex-ID: agm011027897 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_27_spg1
Ca4Nb2O9 Sr2Nb2O7 Cd CdO
2025-03-12 03:15:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011027897).
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 agm011027897
data_agm011027897
_cell_length_a 5.76946
_cell_length_b 5.78707
_cell_length_c 10.00833
_cell_angle_alpha 88.92221
_cell_angle_beta 106.87692
_cell_angle_gamma 119.89042
_cell_volume 274.02391
_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 0.24476 0.63329 0.87649 1.00000
Sr2 Sr 0.73635 0.35643 0.11988 1.00000
Ca1 Ca 0.15901 0.06591 0.35775 1.00000
Ca2 Ca 0.65790 0.83201 0.61158 1.00000
Nb1 Nb 0.99924 0.99801 0.99777 1.00000
Nb2 Nb 0.48841 0.72994 0.25417 1.00000
Nb3 Nb 0.50783 0.26627 0.74380 1.00000
Cd1 Cd 0.96831 0.47956 0.49937 1.00000
O1 O 0.76987 0.61519 0.31793 1.00000
O2 O 0.25665 0.90803 0.16106 1.00000
O3 O 0.29793 0.44663 0.67624 1.00000
O4 O 0.75342 0.09226 0.84164 1.00000
O5 O 0.31906 0.97799 0.58620 1.00000
O6 O 0.74259 0.03895 0.40859 1.00000
O7 O 0.77930 0.60754 0.91731 1.00000
O8 O 0.23460 0.39656 0.09395 1.00000
O9 O 0.79891 0.51825 0.66380 1.00000
O10 O 0.26785 0.51819 0.37134 1.00000
O11 O 0.27794 0.09304 0.88342 1.00000
O12 O 0.74005 0.92595 0.11771 1.00000
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