Zn2Ni(PO4)2
Alexandria ALEXAlex-ID: agm019839775 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8_30_spg2
Ni3(PO4)2 Zn3(PO4)2
2025-03-23 06:22:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019839775).
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 agm019839775
data_agm019839775
_cell_length_a 4.99495
_cell_length_b 5.20665
_cell_length_c 6.56378
_cell_angle_alpha 106.35199
_cell_angle_beta 87.21749
_cell_angle_gamma 113.24253
_cell_volume 150.12606
_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 0.78746 0.24963 0.80748 1.00000
Zn2 Zn 0.21254 0.75037 0.19252 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
P1 P 0.14669 0.86333 0.72158 1.00000
P2 P 0.85331 0.13667 0.27842 1.00000
O1 O 0.73978 0.27363 0.48894 1.00000
O2 O 0.26022 0.72637 0.51106 1.00000
O3 O 0.63744 0.82061 0.17765 1.00000
O4 O 0.36256 0.17939 0.82235 1.00000
O5 O 0.89154 0.33357 0.12910 1.00000
O6 O 0.84170 0.86546 0.67533 1.00000
O7 O 0.15830 0.13454 0.32467 1.00000
O8 O 0.10846 0.66643 0.87090 1.00000
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