PrNO5
Alexandria ALEXAlex-ID: agm005282728 · 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_279_spg4
PrO9 Pr(NO3)3 PrO2
2023-05-06 18:35:50.046594
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282728).
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 agm005282728
data_agm005282728
_cell_length_a 3.76818
_cell_length_b 6.82262
_cell_length_c 8.32816
_cell_angle_alpha 91.14398
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 214.06469
_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 0.25693 0.74615 0.38647 1.00000
Pr2 Pr 0.75693 0.25385 0.61353 1.00000
N1 N 0.63463 0.73603 0.06795 1.00000
N2 N 0.13463 0.26397 0.93205 1.00000
O1 O 0.74936 0.59198 0.54067 1.00000
O2 O 0.24936 0.40802 0.45933 1.00000
O3 O 0.25789 0.00422 0.58652 1.00000
O4 O 0.75789 0.99578 0.41348 1.00000
O5 O 0.75886 0.63916 0.19226 1.00000
O6 O 0.25886 0.36084 0.80774 1.00000
O7 O 0.74801 0.70407 0.93316 1.00000
O8 O 0.24801 0.29593 0.06684 1.00000
O9 O 0.38892 0.85827 0.10131 1.00000
O10 O 0.88892 0.14173 0.89869 1.00000
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