Fe3P2(H2O5)2
Alexandria ALEXAlex-ID: agm006301465 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4D10_21_spg1
Fe3(PO4)2 H2O
2024-05-02 21:31:56.815784
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006301465).
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 agm006301465
data_agm006301465
_cell_length_a 5.74356
_cell_length_b 6.11858
_cell_length_c 7.41775
_cell_angle_alpha 116.26442
_cell_angle_beta 103.88153
_cell_angle_gamma 84.53342
_cell_volume 226.92071
_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 0.28277 0.90445 0.85427 1.00000
Fe2 Fe 0.20665 0.62389 0.33934 1.00000
Fe3 Fe 0.84655 0.79381 0.05168 1.00000
P1 P 0.19792 0.23321 0.31917 1.00000
P2 P 0.39214 0.33552 0.78038 1.00000
H1 H 0.20669 0.72898 0.58157 1.00000
H2 H 0.82553 0.95060 0.77710 1.00000
H3 H 0.59117 0.42312 0.33045 1.00000
H4 H 0.75982 0.70232 0.36355 1.00000
O1 O 0.51445 0.58179 0.86307 1.00000
O2 O 0.32428 0.21158 0.53443 1.00000
O3 O 0.51908 0.13894 0.83878 1.00000
O4 O 0.53583 0.59124 0.39436 1.00000
O5 O 0.93689 0.15868 0.26229 1.00000
O6 O 0.94229 0.85614 0.83220 1.00000
O7 O 0.13003 0.36734 0.83566 1.00000
O8 O 0.36238 0.08024 0.17658 1.00000
O9 O 0.89049 0.72773 0.30536 1.00000
O10 O 0.14753 0.58327 0.04191 1.00000
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