BaEu(PO4)2
Alexandria ALEXAlex-ID: agm002232063 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_13_spg5
Ba2P2O7 EuPO4 Ba(PO3)2 BaO10
2023-03-26 13:54:48.203635
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002232063).
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 agm002232063
data_agm002232063
_cell_length_a 4.82740
_cell_length_b 4.82740
_cell_length_c 8.61830
_cell_angle_alpha 87.93913
_cell_angle_beta 87.93934
_cell_angle_gamma 66.28352
_cell_volume 183.70796
_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
Eu1 Eu 0.04803 0.95197 0.00000 1.00000
P1 P 0.38459 0.39039 0.76903 1.00000
P2 P 0.60960 0.61542 0.23097 1.00000
Ba1 Ba 0.02035 0.97966 0.50001 1.00000
O1 O 0.83887 0.28397 0.21073 1.00000
O2 O 0.18073 0.35985 0.90689 1.00000
O3 O 0.27762 0.35158 0.60808 1.00000
O4 O 0.64843 0.72238 0.39191 1.00000
O5 O 0.64014 0.81927 0.09311 1.00000
O6 O 0.27766 0.64204 0.22167 1.00000
O7 O 0.71604 0.16114 0.78927 1.00000
O8 O 0.35795 0.72234 0.77833 1.00000
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