CdFeCo(P2O7)2
Alexandria ALEXAlex-ID: agm011017252 · 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
ABCD4E14_10_spg1
Cd5Fe2(P2O7)4 Fe(PO3)3 Co3(PO4)2 FePO6 Cd2P2O7
2024-04-14 07:30:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011017252).
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 agm011017252
data_agm011017252
_cell_length_a 4.84856
_cell_length_b 7.00090
_cell_length_c 8.10290
_cell_angle_alpha 88.66563
_cell_angle_beta 88.39953
_cell_angle_gamma 72.51213
_cell_volume 262.19988
_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
Cd1 Cd 0.21662 0.27651 0.91481 1.00000
Fe1 Fe 0.20934 0.27833 0.48614 1.00000
Co1 Co 0.76864 0.74525 0.00007 1.00000
P1 P 0.38228 0.52024 0.18949 1.00000
P2 P 0.21770 0.89938 0.77016 1.00000
P3 P 0.75614 0.11185 0.25612 1.00000
P4 P 0.62719 0.51309 0.69011 1.00000
O1 O 0.01080 0.18326 0.29898 1.00000
O2 O 0.13300 0.10017 0.67447 1.00000
O3 O 0.14285 0.55861 0.05796 1.00000
O4 O 0.28227 0.50563 0.36705 1.00000
O5 O 0.43953 0.37160 0.69320 1.00000
O6 O 0.56285 0.09163 0.40580 1.00000
O7 O 0.55753 0.28948 0.13153 1.00000
O8 O 0.42691 0.73804 0.65122 1.00000
O9 O 0.39494 0.92774 0.92206 1.00000
O10 O 0.57651 0.65449 0.17833 1.00000
O11 O 0.74875 0.51645 0.86640 1.00000
O12 O 0.85472 0.47569 0.55344 1.00000
O13 O 0.85302 0.93190 0.14466 1.00000
O14 O 0.94956 0.83857 0.81459 1.00000
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