SrNpVO6
Alexandria ALEXAlex-ID: agm005083258 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
Sr2V2O7 Sr3Np11O36 NpV2O6 SrNpO4
2022-12-18 12:08:30.174589
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005083258).
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 agm005083258
data_agm005083258
_cell_length_a 5.41074
_cell_length_b 5.41083
_cell_length_c 5.34506
_cell_angle_alpha 90.00307
_cell_angle_beta 90.00037
_cell_angle_gamma 59.99750
_cell_volume 135.51660
_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 0.99998 0.00001 0.99999 1.00000
Np1 Np 0.33331 0.33333 0.49999 1.00000
V1 V 0.66662 0.66667 0.49999 1.00000
O1 O 0.98620 0.37849 0.29823 1.00000
O2 O 0.37846 0.98622 0.70175 1.00000
O3 O 0.63526 0.37850 0.70177 1.00000
O4 O 0.98618 0.63531 0.70176 1.00000
O5 O 0.37848 0.63530 0.29822 1.00000
O6 O 0.63528 0.98622 0.29821 1.00000
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