Cs2FeP2(H3O4)2
Alexandria ALEXAlex-ID: agm006294708 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6E8_0_spg12
CsFeP(H6O5)2 Fe2P CsP(HO2)2 Cs2PH5O6 H2O
2024-05-04 03:43:42.595075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006294708).
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 agm006294708
data_agm006294708
_cell_length_a 7.56243
_cell_length_b 7.56243
_cell_length_c 8.04289
_cell_angle_alpha 68.86942
_cell_angle_beta 68.86942
_cell_angle_gamma 41.68890
_cell_volume 282.24674
_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
Cs1 Cs 0.83682 0.83682 0.76541 1.00000
Cs2 Cs 0.16318 0.16318 0.23459 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
P1 P 0.86581 0.86581 0.21598 1.00000
P2 P 0.13419 0.13419 0.78402 1.00000
H1 H 0.75960 0.75960 0.33395 1.00000
H2 H 0.24040 0.24040 0.66605 1.00000
H3 H 0.31568 0.61575 0.32978 1.00000
H4 H 0.61575 0.31568 0.32978 1.00000
H5 H 0.68432 0.38425 0.67022 1.00000
H6 H 0.38425 0.68432 0.67022 1.00000
O1 O 0.92572 0.92572 0.34047 1.00000
O2 O 0.07428 0.07428 0.65953 1.00000
O3 O 0.50735 0.50735 0.27806 1.00000
O4 O 0.49265 0.49265 0.72194 1.00000
O5 O 0.64176 0.11565 0.10273 1.00000
O6 O 0.11565 0.64176 0.10273 1.00000
O7 O 0.35824 0.88435 0.89727 1.00000
O8 O 0.88435 0.35824 0.89727 1.00000
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