K3NdV4O12
Alexandria ALEXAlex-ID: agm010829432 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_359_spg38
K3V3O8 NdVO4
2024-05-04 17:13:52.270466
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010829432).
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 agm010829432
data_agm010829432
_cell_length_a 6.58428
_cell_length_b 6.58428
_cell_length_c 7.04764
_cell_angle_alpha 89.52557
_cell_angle_beta 89.52557
_cell_angle_gamma 95.95057
_cell_volume 303.86443
_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
K1 K 0.91896 0.08104 0.50000 1.00000
K2 K 0.53408 0.46592 0.50000 1.00000
K3 K 0.50571 0.49429 0.00000 1.00000
Nd1 Nd 0.89831 0.10169 0.00000 1.00000
V1 V 0.44059 0.02209 0.23908 1.00000
V2 V 0.97791 0.55941 0.76092 1.00000
V3 V 0.05946 0.62240 0.25003 1.00000
V4 V 0.37760 0.94054 0.74997 1.00000
O1 O 0.89690 0.80489 0.21990 1.00000
O2 O 0.85038 0.76980 0.78446 1.00000
O3 O 0.23020 0.14962 0.21554 1.00000
O4 O 0.19511 0.10310 0.78010 1.00000
O5 O 0.49049 0.99924 0.52746 1.00000
O6 O 0.03257 0.47151 0.03957 1.00000
O7 O 0.52849 0.96743 0.96043 1.00000
O8 O 0.00076 0.50951 0.47254 1.00000
O9 O 0.67470 0.19926 0.23102 1.00000
O10 O 0.31595 0.72893 0.25417 1.00000
O11 O 0.80074 0.32530 0.76898 1.00000
O12 O 0.27107 0.68405 0.74583 1.00000
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