NaMg2P2(H2O5)2
Alexandria ALEXAlex-ID: agm007377469 · 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
AB2C2D4E10_41_spg1
NaMg3P3(HO6)2 NaMg2P2HO8 NaO4 H2O
2024-05-09 20:35:10.174610
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377469).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007377469
data_agm007377469
_cell_length_a 5.35461
_cell_length_b 5.39003
_cell_length_c 7.72971
_cell_angle_alpha 103.86164
_cell_angle_beta 104.80584
_cell_angle_gamma 101.07590
_cell_volume 201.63179
_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
Na1 Na 0.63373 0.93602 0.10548 1.00000
Mg1 Mg 0.51301 0.00461 0.50966 1.00000
Mg2 Mg 0.98852 0.48918 0.98913 1.00000
P1 P 0.41335 0.55670 0.73592 1.00000
P2 P 0.57441 0.44398 0.25790 1.00000
H1 H 0.04255 0.13402 0.70762 1.00000
H2 H 0.85856 0.94329 0.78755 1.00000
H3 H 0.99391 0.85946 0.31529 1.00000
H4 H 0.15600 0.06160 0.22642 1.00000
O1 O 0.26497 0.63706 0.88013 1.00000
O2 O 0.34111 0.69993 0.58816 1.00000
O3 O 0.71330 0.36409 0.10698 1.00000
O4 O 0.64444 0.28512 0.39541 1.00000
O5 O 0.32739 0.25172 0.64855 1.00000
O6 O 0.72129 0.66303 0.84550 1.00000
O7 O 0.67439 0.74917 0.34868 1.00000
O8 O 0.26487 0.34993 0.15757 1.00000
O9 O 0.13150 0.88457 0.24970 1.00000
O10 O 0.88021 0.11152 0.75148 1.00000
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