Ni(PO3)3
Alexandria ALEXAlex-ID: agm003274591 · 空间群: Pccn (#56)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9_6_spg56
NiP4O11 Ni(PO3)2 NiO8
2022-05-20 06:22:40.236848
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003274591).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003274591
data_agm003274591
_cell_length_a 6.35481
_cell_length_b 9.77004
_cell_length_c 10.83398
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 672.64663
_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 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
Ni3 Ni 0.00000 0.50000 0.50000 1.00000
Ni4 Ni 0.50000 0.50000 0.00000 1.00000
P1 P 0.25000 0.92401 0.25000 1.00000
P2 P 0.63805 0.79012 0.13329 1.00000
P3 P 0.86195 0.79012 0.36671 1.00000
P4 P 0.13805 0.70988 0.86671 1.00000
P5 P 0.36195 0.70988 0.63329 1.00000
P6 P 0.75000 0.57599 0.75000 1.00000
P7 P 0.25000 0.42401 0.25000 1.00000
P8 P 0.63805 0.29012 0.36671 1.00000
P9 P 0.86195 0.29012 0.13329 1.00000
P10 P 0.36195 0.20988 0.86671 1.00000
P11 P 0.13805 0.20988 0.63329 1.00000
P12 P 0.75000 0.07599 0.75000 1.00000
O1 O 0.84549 0.98792 0.84853 1.00000
O2 O 0.65451 0.98792 0.65147 1.00000
O3 O 0.75466 0.92068 0.40166 1.00000
O4 O 0.74534 0.92068 0.09834 1.00000
O5 O 0.38778 0.81414 0.53204 1.00000
O6 O 0.11222 0.81414 0.96796 1.00000
O7 O 0.40915 0.81786 0.19068 1.00000
O8 O 0.09085 0.81786 0.30932 1.00000
O9 O 0.25000 0.78313 0.75000 1.00000
O10 O 0.75000 0.71687 0.25000 1.00000
O11 O 0.90915 0.68214 0.80932 1.00000
O12 O 0.59085 0.68214 0.69068 1.00000
O13 O 0.88778 0.68586 0.46796 1.00000
O14 O 0.61222 0.68586 0.03204 1.00000
O15 O 0.24534 0.57932 0.90166 1.00000
O16 O 0.25466 0.57932 0.59834 1.00000
O17 O 0.15451 0.51208 0.34853 1.00000
O18 O 0.34549 0.51208 0.15147 1.00000
O19 O 0.65451 0.48792 0.84853 1.00000
O20 O 0.84549 0.48792 0.65147 1.00000
O21 O 0.74534 0.42068 0.40166 1.00000
O22 O 0.75466 0.42068 0.09834 1.00000
O23 O 0.38778 0.31414 0.96796 1.00000
O24 O 0.11222 0.31414 0.53204 1.00000
O25 O 0.40915 0.31786 0.30932 1.00000
O26 O 0.09085 0.31786 0.19068 1.00000
O27 O 0.25000 0.28313 0.75000 1.00000
O28 O 0.75000 0.21687 0.25000 1.00000
O29 O 0.59085 0.18214 0.80932 1.00000
O30 O 0.90915 0.18214 0.69068 1.00000
O31 O 0.61222 0.18586 0.46796 1.00000
O32 O 0.88778 0.18586 0.03204 1.00000
O33 O 0.25466 0.07932 0.90166 1.00000
O34 O 0.24534 0.07932 0.59834 1.00000
O35 O 0.34549 0.01208 0.34853 1.00000
O36 O 0.15451 0.01208 0.15147 1.00000
