Sr3UNb2V2O12
Alexandria ALEXAlex-ID: agm010717481 · 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_32_spg1
SrNb2O4 Sr2NbVO6 UO2 V2O3 V
2024-05-04 19:54:39.991846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010717481).
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 agm010717481
data_agm010717481
_cell_length_a 5.64144
_cell_length_b 5.79969
_cell_length_c 8.05964
_cell_angle_alpha 89.76019
_cell_angle_beta 89.90548
_cell_angle_gamma 89.73928
_cell_volume 263.69469
_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 0.48846 0.54452 0.74915 1.00000
Sr2 Sr 0.00920 0.03582 0.75061 1.00000
Sr3 Sr 0.50860 0.45483 0.24964 1.00000
U1 U 0.98831 0.92971 0.25301 1.00000
Nb1 Nb 0.00575 0.49597 0.50459 1.00000
Nb2 Nb 0.49528 0.00380 0.99639 1.00000
V1 V 0.00031 0.49831 0.00270 1.00000
V2 V 0.49943 0.00170 0.49603 1.00000
O1 O 0.72358 0.71155 0.44965 1.00000
O2 O 0.79510 0.18859 0.06057 1.00000
O3 O 0.30445 0.28698 0.96105 1.00000
O4 O 0.19683 0.78795 0.53031 1.00000
O5 O 0.28988 0.30191 0.53368 1.00000
O6 O 0.21359 0.79765 0.96873 1.00000
O7 O 0.71249 0.72988 0.05574 1.00000
O8 O 0.81809 0.20212 0.43945 1.00000
O9 O 0.57134 0.98372 0.75806 1.00000
O10 O 0.92385 0.47725 0.74203 1.00000
O11 O 0.37692 0.02020 0.24528 1.00000
O12 O 0.07855 0.54754 0.25332 1.00000
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