FeP2O7
Alexandria ALEXAlex-ID: agm006229941 · 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
AB2C7_3_spg14
Fe(PO3)3 FePO4 FePO6
2024-10-22 06:54:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229941).
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 agm006229941
data_agm006229941
_cell_length_a 8.40155
_cell_length_b 7.28923
_cell_length_c 9.54526
_cell_angle_alpha 71.91466
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 555.67990
_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 0.50613 0.72256 0.74685 1.00000
Fe2 Fe 0.00613 0.27744 0.75315 1.00000
Fe3 Fe 0.49387 0.27744 0.25315 1.00000
Fe4 Fe 0.99387 0.72256 0.24685 1.00000
P1 P 0.26615 0.07066 0.56429 1.00000
P2 P 0.69673 0.32458 0.94180 1.00000
P3 P 0.73385 0.92934 0.43571 1.00000
P4 P 0.30327 0.67542 0.05820 1.00000
P5 P 0.19673 0.67542 0.55820 1.00000
P6 P 0.76615 0.92934 0.93571 1.00000
P7 P 0.23385 0.07066 0.06429 1.00000
P8 P 0.80327 0.32458 0.44180 1.00000
O1 O 0.92053 0.44962 0.32960 1.00000
O2 O 0.34359 0.19611 0.12025 1.00000
O3 O 0.36922 0.63501 0.60634 1.00000
O4 O 0.13078 0.63501 0.10634 1.00000
O5 O 0.16450 0.65776 0.40512 1.00000
O6 O 0.33550 0.65776 0.90512 1.00000
O7 O 0.15641 0.19611 0.62025 1.00000
O8 O 0.34351 0.89502 0.05049 1.00000
O9 O 0.16987 0.17886 0.91148 1.00000
O10 O 0.09542 0.98655 0.16970 1.00000
O11 O 0.66450 0.34224 0.09488 1.00000
O12 O 0.84359 0.80389 0.37975 1.00000
O13 O 0.65641 0.80389 0.87975 1.00000
O14 O 0.42053 0.55038 0.17040 1.00000
O15 O 0.83550 0.34224 0.59488 1.00000
O16 O 0.57947 0.44962 0.82960 1.00000
O17 O 0.84351 0.10498 0.44951 1.00000
O18 O 0.63078 0.36499 0.39366 1.00000
O19 O 0.07947 0.55038 0.67040 1.00000
O20 O 0.40458 0.98655 0.66970 1.00000
O21 O 0.86922 0.36499 0.89366 1.00000
O22 O 0.83013 0.82114 0.08852 1.00000
O23 O 0.59542 0.01345 0.33030 1.00000
O24 O 0.66987 0.82114 0.58852 1.00000
O25 O 0.33013 0.17886 0.41148 1.00000
O26 O 0.90458 0.01345 0.83030 1.00000
O27 O 0.15649 0.89502 0.55049 1.00000
O28 O 0.65649 0.10498 0.94951 1.00000
