FeP2O7
Alexandria ALEXAlex-ID: agm005507572 · 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
AB2C7_2_spg5
Fe(PO3)3 FePO4 FePO6
2023-03-20 12:15:01.557012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507572).
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 agm005507572
data_agm005507572
_cell_length_a 5.23724
_cell_length_b 5.23724
_cell_length_c 4.62046
_cell_angle_alpha 81.91171
_cell_angle_beta 81.91171
_cell_angle_gamma 100.29745
_cell_volume 121.64900
_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
Fe1 Fe 0.11066 0.88934 0.00000 1.00000
P1 P 0.26815 0.33901 0.41017 1.00000
P2 P 0.66099 0.73185 0.58983 1.00000
O1 O 0.54848 0.45152 0.50000 1.00000
O2 O 0.84672 0.67103 0.80626 1.00000
O3 O 0.42979 0.83779 0.73157 1.00000
O4 O 0.32897 0.15328 0.19374 1.00000
O5 O 0.16221 0.57021 0.26843 1.00000
O6 O 0.08699 0.19623 0.69803 1.00000
O7 O 0.80377 0.91301 0.30197 1.00000
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