NiPO5
Alexandria ALEXAlex-ID: agm005259501 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_603_spg4
Ni(PO3)2 Ni2P2O7 NiO8
2023-05-06 20:20:33.963095
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259501).
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 agm005259501
data_agm005259501
_cell_length_a 4.89116
_cell_length_b 5.58000
_cell_length_c 7.28195
_cell_angle_alpha 77.64225
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 194.13894
_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
Ni1 Ni 0.72574 0.76141 0.97337 1.00000
Ni2 Ni 0.22574 0.23859 0.02663 1.00000
P1 P 0.65066 0.31077 0.76945 1.00000
P2 P 0.15066 0.68923 0.23055 1.00000
O1 O 0.61152 0.38821 0.55430 1.00000
O2 O 0.11152 0.61179 0.44570 1.00000
O3 O 0.47172 0.14628 0.23223 1.00000
O4 O 0.97172 0.85372 0.76777 1.00000
O5 O 0.49511 0.06828 0.85792 1.00000
O6 O 0.99511 0.93172 0.14208 1.00000
O7 O 0.51669 0.50006 0.87286 1.00000
O8 O 0.01669 0.49994 0.12714 1.00000
O9 O 0.95856 0.27997 0.80918 1.00000
O10 O 0.45856 0.72003 0.19082 1.00000
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