Fe2P2O7
Alexandria ALEXAlex-ID: agm005273879 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_73_spg14
Fe2P2O7
2023-05-09 05:20:27.737456
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273879).
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 agm005273879
data_agm005273879
_cell_length_a 10.11770
_cell_length_b 4.56402
_cell_length_c 5.51385
_cell_angle_alpha 82.81019
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 252.61331
_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 0.34232 0.11213 0.59974 1.00000
Fe2 Fe 0.84232 0.88787 0.90026 1.00000
Fe3 Fe 0.65768 0.88787 0.40026 1.00000
Fe4 Fe 0.15768 0.11213 0.09974 1.00000
P1 P 0.39040 0.64282 0.15515 1.00000
P2 P 0.89040 0.35718 0.34485 1.00000
P3 P 0.60960 0.35718 0.84485 1.00000
P4 P 0.10960 0.64282 0.65515 1.00000
O1 O 0.18102 0.87564 0.47604 1.00000
O2 O 0.68102 0.12436 0.02396 1.00000
O3 O 0.81898 0.12436 0.52396 1.00000
O4 O 0.31898 0.87564 0.97604 1.00000
O5 O 0.50000 0.50000 0.00000 1.00000
O6 O 0.00000 0.50000 0.50000 1.00000
O7 O 0.53754 0.21303 0.64443 1.00000
O8 O 0.03754 0.78697 0.85557 1.00000
O9 O 0.19874 0.38661 0.76103 1.00000
O10 O 0.69874 0.61339 0.73897 1.00000
O11 O 0.80126 0.61339 0.23897 1.00000
O12 O 0.30126 0.38661 0.26103 1.00000
O13 O 0.96246 0.21303 0.14443 1.00000
O14 O 0.46246 0.78697 0.35557 1.00000
