NaP2H5O8
Alexandria ALEXAlex-ID: agm005232131 · 空间群: P2_1/c (#14)
基础信息
化学式
NaP2H5O8
Alex-ID
agm005232131
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
717.34
ų
晶胞参数 a
7.8492
Å
晶胞参数 b
8.6795
Å
晶胞参数 c
10.5296
Å
α 角
89.84
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NaP2H5O8
Na
4.00 · 6.3%
P
8.00 · 12.5%
H
20.00 · 31.3%
O
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.0769
eV/atom
校正后总能量
-404.9365
eV
原始总能量
-382.4632
eV
电子结构
间接带隙
5.6539
eV
直接带隙
5.6539
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5D8_22_spg14
分解产物
NaP2H5O8
计算时间
2023-01-01 22:41:52.041682
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232131).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005232131
data_agm005232131
_cell_length_a 7.84917
_cell_length_b 8.67950
_cell_length_c 10.52955
_cell_angle_alpha 89.83889
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 717.34191
_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 0.58396 0.22179 0.65850 1.00000
Na2 Na 0.08396 0.77821 0.84150 1.00000
Na3 Na 0.41604 0.77821 0.34150 1.00000
Na4 Na 0.91604 0.22179 0.15850 1.00000
P1 P 0.00703 0.41467 0.69099 1.00000
P2 P 0.50703 0.58533 0.80901 1.00000
P3 P 0.99297 0.58533 0.30901 1.00000
P4 P 0.49297 0.41467 0.19099 1.00000
P5 P 0.73748 0.03863 0.92748 1.00000
P6 P 0.23748 0.96137 0.57252 1.00000
P7 P 0.26252 0.96137 0.07252 1.00000
P8 P 0.76252 0.03863 0.42748 1.00000
H1 H 0.84717 0.44144 0.51730 1.00000
H2 H 0.34717 0.55856 0.98270 1.00000
H3 H 0.15283 0.55856 0.48270 1.00000
H4 H 0.65283 0.44144 0.01730 1.00000
H5 H 0.83084 0.52383 0.83238 1.00000
H6 H 0.33084 0.47617 0.66762 1.00000
H7 H 0.16916 0.47617 0.16762 1.00000
H8 H 0.66916 0.52383 0.33238 1.00000
H9 H 0.95940 0.19076 0.85441 1.00000
H10 H 0.45940 0.80924 0.64559 1.00000
H11 H 0.04060 0.80924 0.14559 1.00000
H12 H 0.54060 0.19076 0.35441 1.00000
H13 H 0.70072 0.83031 0.81135 1.00000
H14 H 0.20072 0.16969 0.68865 1.00000
H15 H 0.29928 0.16969 0.18865 1.00000
H16 H 0.79928 0.83031 0.31135 1.00000
H17 H 0.59395 0.95907 0.09938 1.00000
H18 H 0.09395 0.04093 0.40062 1.00000
H19 H 0.40605 0.04093 0.90062 1.00000
H20 H 0.90605 0.95907 0.59938 1.00000
O1 O 0.15342 0.48488 0.61494 1.00000
O2 O 0.65342 0.51512 0.88506 1.00000
O3 O 0.84658 0.51512 0.38506 1.00000
O4 O 0.34658 0.48488 0.11494 1.00000
O5 O 0.05439 0.26011 0.75234 1.00000
O6 O 0.55439 0.73989 0.74766 1.00000
O7 O 0.94561 0.73989 0.24766 1.00000
O8 O 0.44561 0.26011 0.25234 1.00000
O9 O 0.84441 0.38794 0.60478 1.00000
O10 O 0.34441 0.61206 0.89522 1.00000
O11 O 0.15559 0.61206 0.39522 1.00000
O12 O 0.65559 0.38794 0.10478 1.00000
O13 O 0.95381 0.53439 0.79717 1.00000
O14 O 0.45381 0.46561 0.70283 1.00000
O15 O 0.04619 0.46561 0.20283 1.00000
O16 O 0.54619 0.53439 0.29717 1.00000
O17 O 0.58251 0.10497 0.86191 1.00000
O18 O 0.08251 0.89503 0.63809 1.00000
O19 O 0.41749 0.89503 0.13809 1.00000
O20 O 0.91749 0.10497 0.36191 1.00000
O21 O 0.89572 0.14708 0.93543 1.00000
O22 O 0.39572 0.85292 0.56457 1.00000
O23 O 0.10428 0.85292 0.06457 1.00000
O24 O 0.60428 0.14708 0.43543 1.00000
O25 O 0.79811 0.88628 0.85861 1.00000
O26 O 0.29811 0.11372 0.64139 1.00000
O27 O 0.20189 0.11372 0.14139 1.00000
O28 O 0.70189 0.88628 0.35861 1.00000
O29 O 0.70986 0.00521 0.07302 1.00000
O30 O 0.20986 0.99479 0.42698 1.00000
O31 O 0.29014 0.99479 0.92698 1.00000
O32 O 0.79014 0.00521 0.57302 1.00000
