NaMgP(H6O5)2
Alexandria ALEXAlex-ID: agm006333547 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD10E12_0_spg31
NaMgPO4 H2O
2024-11-07 13:00:32.960270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006333547).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006333547
data_agm006333547
_cell_length_a 6.12979
_cell_length_b 6.89837
_cell_length_c 10.99769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 465.04309
_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 0.44859 0.50000 0.02795 1.00000
Na2 Na 0.55141 0.00000 0.52795 1.00000
Mg1 Mg 0.36528 0.50000 0.35233 1.00000
Mg2 Mg 0.63472 0.00000 0.85233 1.00000
P1 P 0.01972 0.50000 0.73182 1.00000
P2 P 0.98028 0.00000 0.23182 1.00000
H1 H 0.71918 0.50000 0.52242 1.00000
H2 H 0.81352 0.50000 0.38752 1.00000
H3 H 0.97808 0.61848 0.23900 1.00000
H4 H 0.21272 0.71013 0.54689 1.00000
H5 H 0.83970 0.66987 0.92575 1.00000
H6 H 0.64151 0.68263 0.70318 1.00000
H7 H 0.39089 0.74850 0.71597 1.00000
H8 H 0.60911 0.75150 0.21597 1.00000
H9 H 0.35849 0.81737 0.20318 1.00000
H10 H 0.16030 0.83013 0.42575 1.00000
H11 H 0.78728 0.78987 0.04689 1.00000
H12 H 0.02192 0.88152 0.73900 1.00000
H13 H 0.18648 0.00000 0.88752 1.00000
H14 H 0.28082 0.00000 0.02242 1.00000
H15 H 0.02192 0.11848 0.73900 1.00000
H16 H 0.78728 0.21013 0.04689 1.00000
H17 H 0.16030 0.16987 0.42575 1.00000
H18 H 0.35849 0.18263 0.20318 1.00000
H19 H 0.60911 0.24850 0.21597 1.00000
H20 H 0.39089 0.25150 0.71597 1.00000
H21 H 0.64151 0.31737 0.70318 1.00000
H22 H 0.83970 0.33013 0.92575 1.00000
H23 H 0.21272 0.28987 0.54689 1.00000
H24 H 0.97808 0.38152 0.23900 1.00000
O1 O 0.00360 0.50000 0.87233 1.00000
O2 O 0.78622 0.50000 0.67398 1.00000
O3 O 0.03768 0.50000 0.28198 1.00000
O4 O 0.67555 0.50000 0.43481 1.00000
O5 O 0.14036 0.68573 0.68732 1.00000
O6 O 0.45540 0.69974 0.21657 1.00000
O7 O 0.27272 0.74041 0.46329 1.00000
O8 O 0.72728 0.75959 0.96329 1.00000
O9 O 0.54460 0.80026 0.71657 1.00000
O10 O 0.85964 0.81427 0.18732 1.00000
O11 O 0.99640 0.00000 0.37233 1.00000
O12 O 0.21378 0.00000 0.17398 1.00000
O13 O 0.32445 0.00000 0.93481 1.00000
O14 O 0.96232 0.00000 0.78198 1.00000
O15 O 0.85964 0.18573 0.18732 1.00000
O16 O 0.54460 0.19974 0.71657 1.00000
O17 O 0.72728 0.24041 0.96329 1.00000
O18 O 0.27272 0.25959 0.46329 1.00000
O19 O 0.45540 0.30026 0.21657 1.00000
O20 O 0.14036 0.31427 0.68732 1.00000
