Cs3PrNd2O6
Alexandria ALEXAlex-ID: agm040808296 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_125_spg2
CsNdO2 CsPrO2
2025-03-03 00:02:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040808296).
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 agm040808296
data_agm040808296
_cell_length_a 8.98653
_cell_length_b 8.98653
_cell_length_c 8.17619
_cell_angle_alpha 69.76494
_cell_angle_beta 110.23506
_cell_angle_gamma 156.12407
_cell_volume 250.00011
_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
Cs1 Cs 0.50000 0.50000 0.00000 1.00000
Cs2 Cs 0.16699 0.83301 0.33263 1.00000
Cs3 Cs 0.83301 0.16699 0.66737 1.00000
Pr1 Pr 0.50000 0.50000 0.50000 1.00000
Nd1 Nd 0.16703 0.83297 0.83392 1.00000
Nd2 Nd 0.83297 0.16703 0.16608 1.00000
O1 O 0.64987 0.35013 0.62920 1.00000
O2 O 0.31535 0.68465 0.96134 1.00000
O3 O 0.35013 0.64987 0.37080 1.00000
O4 O 0.98150 0.01850 0.29252 1.00000
O5 O 0.01850 0.98150 0.70748 1.00000
O6 O 0.68465 0.31535 0.03866 1.00000
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