Pr2NiO4
Alexandria ALEXAlex-ID: agm005259765 · 空间群: P4_2/ncm (#138)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_213_spg138
Pr2O3 NiO
2023-05-12 00:47:33.396181
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259765).
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 agm005259765
data_agm005259765
_cell_length_a 5.58992
_cell_length_b 5.58992
_cell_length_c 12.27705
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 383.62331
_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
Pr1 Pr 0.23473 0.73473 0.11322 1.00000
Pr2 Pr 0.76527 0.73473 0.61322 1.00000
Pr3 Pr 0.23473 0.26527 0.61322 1.00000
Pr4 Pr 0.73473 0.76527 0.88678 1.00000
Pr5 Pr 0.26527 0.23473 0.88678 1.00000
Pr6 Pr 0.76527 0.26527 0.11322 1.00000
Pr7 Pr 0.73473 0.23473 0.38678 1.00000
Pr8 Pr 0.26527 0.76527 0.38678 1.00000
Ni1 Ni 0.25000 0.75000 0.75000 1.00000
Ni2 Ni 0.75000 0.75000 0.25000 1.00000
Ni3 Ni 0.25000 0.25000 0.25000 1.00000
Ni4 Ni 0.75000 0.25000 0.75000 1.00000
O1 O 0.50000 0.00000 0.72167 1.00000
O2 O 0.50000 0.00000 0.22167 1.00000
O3 O 0.00000 0.50000 0.27833 1.00000
O4 O 0.00000 0.50000 0.77833 1.00000
O5 O 0.00000 0.00000 0.75000 1.00000
O6 O 0.50000 0.50000 0.25000 1.00000
O7 O 0.50000 0.50000 0.75000 1.00000
O8 O 0.00000 0.00000 0.25000 1.00000
O9 O 0.30118 0.80118 0.92908 1.00000
O10 O 0.69882 0.80118 0.42908 1.00000
O11 O 0.30118 0.19882 0.42908 1.00000
O12 O 0.80118 0.69882 0.07092 1.00000
O13 O 0.19882 0.30118 0.07092 1.00000
O14 O 0.69882 0.19882 0.92908 1.00000
O15 O 0.80118 0.30118 0.57092 1.00000
O16 O 0.19882 0.69882 0.57092 1.00000
