NaPH4O5
Alexandria ALEXAlex-ID: agm003249124 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D5_23_spg33
NaP(HO2)2 H2O
2021-12-20 17:50:12.150281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249124).
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 agm003249124
data_agm003249124
_cell_length_a 7.56853
_cell_length_b 7.65985
_cell_length_c 7.86133
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 455.75102
_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 0.97969 0.50525 0.48404 1.00000
Na2 Na 0.47969 0.99475 0.98404 1.00000
Na3 Na 0.97969 0.00525 0.01596 1.00000
Na4 Na 0.47969 0.49475 0.51596 1.00000
P1 P 0.74624 0.38003 0.87966 1.00000
P2 P 0.24624 0.11997 0.37966 1.00000
P3 P 0.74624 0.88003 0.62034 1.00000
P4 P 0.24624 0.61997 0.12034 1.00000
H1 H 0.21082 0.19253 0.73190 1.00000
H2 H 0.71082 0.80747 0.26810 1.00000
H3 H 0.34185 0.78505 0.33826 1.00000
H4 H 0.34185 0.28505 0.16174 1.00000
H5 H 0.22750 0.27670 0.91027 1.00000
H6 H 0.71082 0.30747 0.23190 1.00000
H7 H 0.72750 0.22330 0.41027 1.00000
H8 H 0.46501 0.94735 0.60033 1.00000
H9 H 0.72750 0.72330 0.08973 1.00000
H10 H 0.96501 0.55265 0.10033 1.00000
H11 H 0.21082 0.69253 0.76810 1.00000
H12 H 0.96501 0.05265 0.39967 1.00000
H13 H 0.84185 0.71495 0.83826 1.00000
H14 H 0.22750 0.77670 0.58973 1.00000
H15 H 0.84185 0.21495 0.66174 1.00000
H16 H 0.46501 0.44735 0.89967 1.00000
O1 O 0.23734 0.77158 0.99778 1.00000
O2 O 0.05616 0.57143 0.19507 1.00000
O3 O 0.21117 0.16293 0.85436 1.00000
O4 O 0.85637 0.83716 0.78677 1.00000
O5 O 0.73734 0.22842 0.00222 1.00000
O6 O 0.82813 0.04841 0.54723 1.00000
O7 O 0.71117 0.33707 0.35436 1.00000
O8 O 0.05616 0.07143 0.30493 1.00000
O9 O 0.71117 0.83707 0.14564 1.00000
O10 O 0.23734 0.27158 0.50222 1.00000
O11 O 0.32813 0.95159 0.45277 1.00000
O12 O 0.73734 0.72842 0.49778 1.00000
O13 O 0.82813 0.54841 0.95277 1.00000
O14 O 0.85637 0.33716 0.71323 1.00000
O15 O 0.55616 0.92857 0.69507 1.00000
O16 O 0.35637 0.16284 0.21323 1.00000
O17 O 0.55616 0.42857 0.80493 1.00000
O18 O 0.21117 0.66293 0.64564 1.00000
O19 O 0.35637 0.66284 0.28677 1.00000
O20 O 0.32813 0.45159 0.04723 1.00000
