V2Ni(SeO5)2
Alexandria ALEXAlex-ID: agm019458236 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D10_34_spg2
V2O5 NiSe2O5
2024-11-10 13:19:12.297635
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019458236).
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 agm019458236
data_agm019458236
_cell_length_a 4.97368
_cell_length_b 6.38671
_cell_length_c 6.60952
_cell_angle_alpha 80.68144
_cell_angle_beta 68.86060
_cell_angle_gamma 73.53133
_cell_volume 187.37323
_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
V1 V 0.71271 0.38840 0.62974 1.00000
V2 V 0.28729 0.61160 0.37026 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.40360 0.12097 0.24450 1.00000
Se2 Se 0.59640 0.87903 0.75550 1.00000
O1 O 0.66643 0.48140 0.30026 1.00000
O2 O 0.33357 0.51860 0.69974 1.00000
O3 O 0.22246 0.64085 0.13508 1.00000
O4 O 0.77754 0.35915 0.86492 1.00000
O5 O 0.78293 0.82439 0.93418 1.00000
O6 O 0.21707 0.17561 0.06582 1.00000
O7 O 0.83281 0.68089 0.55817 1.00000
O8 O 0.16719 0.31911 0.44183 1.00000
O9 O 0.70470 0.10660 0.59046 1.00000
O10 O 0.29530 0.89340 0.40954 1.00000
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