NaMnP2H10NO10
Alexandria ALEXAlex-ID: agm005289897 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E10F10_1_spg9
NaP(HO2)2 NaMnPO4 PH9(NO2)2 Mn3P4H12(NO8)2 H2O
2023-05-25 08:08:49.621307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289897).
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 agm005289897
data_agm005289897
_cell_length_a 9.71640
_cell_length_b 9.71640
_cell_length_c 5.64145
_cell_angle_alpha 82.82082
_cell_angle_beta 82.82082
_cell_angle_gamma 116.62842
_cell_volume 462.43672
_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 0.77958 0.89681 0.34385 1.00000
Na2 Na 0.89681 0.77958 0.84385 1.00000
Mn1 Mn 0.55120 0.06378 0.12814 1.00000
Mn2 Mn 0.06378 0.55120 0.62814 1.00000
P1 P 0.28372 0.70759 0.04777 1.00000
P2 P 0.14417 0.88627 0.25578 1.00000
P3 P 0.70759 0.28372 0.54777 1.00000
P4 P 0.88627 0.14417 0.75578 1.00000
H1 H 0.09736 0.14061 0.17709 1.00000
H2 H 0.14061 0.09736 0.67709 1.00000
H3 H 0.11039 0.30641 0.00926 1.00000
H4 H 0.09937 0.28827 0.31477 1.00000
H5 H 0.30641 0.11039 0.50926 1.00000
H6 H 0.26599 0.31577 0.13517 1.00000
H7 H 0.28827 0.09937 0.81477 1.00000
H8 H 0.31577 0.26599 0.63517 1.00000
H9 H 0.51781 0.34773 0.22553 1.00000
H10 H 0.34773 0.51781 0.72553 1.00000
H11 H 0.37623 0.52175 0.45212 1.00000
H12 H 0.52175 0.37623 0.95212 1.00000
H13 H 0.58835 0.61002 0.08270 1.00000
H14 H 0.42658 0.77880 0.42958 1.00000
H15 H 0.61002 0.58835 0.58270 1.00000
H16 H 0.87993 0.49241 0.12747 1.00000
H17 H 0.58945 0.77262 0.00896 1.00000
H18 H 0.77880 0.42658 0.92958 1.00000
H19 H 0.49241 0.87993 0.62747 1.00000
H20 H 0.77262 0.58945 0.50896 1.00000
N1 N 0.14329 0.26351 0.15930 1.00000
N2 N 0.26351 0.14329 0.65930 1.00000
O1 O 0.31039 0.02672 0.21978 1.00000
O2 O 0.02672 0.31039 0.71978 1.00000
O3 O 0.78306 0.08600 0.01203 1.00000
O4 O 0.48076 0.39938 0.10298 1.00000
O5 O 0.59756 0.23600 0.36747 1.00000
O6 O 0.15812 0.77566 0.06369 1.00000
O7 O 0.26682 0.62268 0.30839 1.00000
O8 O 0.08600 0.78306 0.51203 1.00000
O9 O 0.03102 0.93907 0.16417 1.00000
O10 O 0.39938 0.48076 0.60298 1.00000
O11 O 0.23600 0.59756 0.86747 1.00000
O12 O 0.77566 0.15812 0.56369 1.00000
O13 O 0.62268 0.26682 0.80839 1.00000
O14 O 0.93907 0.03102 0.66417 1.00000
O15 O 0.65011 0.72414 0.07589 1.00000
O16 O 0.85007 0.44892 0.45142 1.00000
O17 O 0.51524 0.87613 0.45180 1.00000
O18 O 0.72414 0.65011 0.57589 1.00000
O19 O 0.44892 0.85007 0.95142 1.00000
O20 O 0.87613 0.51524 0.95180 1.00000
