ZnCrFe(P2O7)2
Alexandria ALEXAlex-ID: agm011039735 · 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_13_spg1
ZnFe2(P2O7)2 CrPO4 Cr(PO3)3 Zn2P2O7
2024-04-08 19:20:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011039735).
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 agm011039735
data_agm011039735
_cell_length_a 4.92405
_cell_length_b 6.93843
_cell_length_c 8.33581
_cell_angle_alpha 90.27944
_cell_angle_beta 90.88246
_cell_angle_gamma 107.66507
_cell_volume 271.31933
_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
Zn1 Zn 0.16457 0.66468 0.14232 1.00000
Cr1 Cr 0.20532 0.71614 0.51204 1.00000
Fe1 Fe 0.76820 0.24927 0.98769 1.00000
P1 P 0.38428 0.51616 0.81902 1.00000
P2 P 0.23342 0.08177 0.21745 1.00000
P3 P 0.78176 0.90256 0.71773 1.00000
P4 P 0.60407 0.46886 0.32673 1.00000
O1 O 0.05333 0.85232 0.67786 1.00000
O2 O 0.12500 0.87641 0.30628 1.00000
O3 O 0.15155 0.50525 0.94881 1.00000
O4 O 0.25843 0.50391 0.65074 1.00000
O5 O 0.38666 0.59154 0.32421 1.00000
O6 O 0.58776 0.89666 0.57231 1.00000
O7 O 0.60778 0.73681 0.84961 1.00000
O8 O 0.42510 0.23486 0.35061 1.00000
O9 O 0.42440 0.04665 0.08270 1.00000
O10 O 0.53374 0.35842 0.84671 1.00000
O11 O 0.74235 0.48192 0.15920 1.00000
O12 O 0.81555 0.52533 0.46327 1.00000
O13 O 0.85931 0.09783 0.81653 1.00000
O14 O 0.99859 0.16475 0.16160 1.00000
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