Na2P2H12O11F2
Alexandria ALEXAlex-ID: agm003279596 · 空间群: C2/c (#15)
基础信息
化学式
Na2P2H12O11F2
Alex-ID
agm003279596
元素数
5
位点数
58
空间群
C2/c (#15)
晶系
monoclinic
体积
623.88
ų
晶胞参数 a
5.3535
Å
晶胞参数 b
10.0385
Å
晶胞参数 c
12.7141
Å
α 角
107.97
°
β 角
90.00
°
γ 角
105.47
°
组成
元素组成（原子分数）
组成信息
化学式
Na2P2H12O11F2
Na
4.00 · 6.9%
P
4.00 · 6.9%
H
24.00 · 41.4%
O
22.00 · 37.9%
F
4.00 · 6.9%
能量与稳定性
凸包上方能量
0.0214
eV/atom
形成能
-1.9021
eV/atom
校正后总能量
-329.7513
eV
原始总能量
-314.3009
eV
电子结构
间接带隙
5.2457
eV
直接带隙
5.2457
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB
其他信息
原型 ID
A2B2C2D11E12_0_spg15
分解产物
NaHF2 H2O NaP2H5O8
计算时间
2022-05-04 20:15:52.993519
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: agm003279596).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003279596
data_agm003279596
_cell_length_a 5.35355
_cell_length_b 10.03854
_cell_length_c 12.71409
_cell_angle_alpha 107.97208
_cell_angle_beta 90.00000
_cell_angle_gamma 105.46501
_cell_volume 623.87877
_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 0.06961 0.95527 0.11831 1.00000
Na2 Na 0.11434 0.04473 0.38169 1.00000
Na3 Na 0.93039 0.04473 0.88169 1.00000
Na4 Na 0.88566 0.95527 0.61831 1.00000
P1 P 0.66915 0.67357 0.22116 1.00000
P2 P 0.99558 0.32643 0.27884 1.00000
P3 P 0.33085 0.32643 0.77884 1.00000
P4 P 0.00442 0.67357 0.72116 1.00000
H1 H 0.26091 0.52605 0.18376 1.00000
H2 H 0.73486 0.47395 0.31624 1.00000
H3 H 0.73909 0.47395 0.81624 1.00000
H4 H 0.26514 0.52605 0.68376 1.00000
H5 H 0.25968 0.69338 0.06087 1.00000
H6 H 0.56630 0.30662 0.43913 1.00000
H7 H 0.74032 0.30662 0.93913 1.00000
H8 H 0.43370 0.69338 0.56087 1.00000
H9 H 0.13087 0.69110 0.94789 1.00000
H10 H 0.43977 0.30890 0.55211 1.00000
H11 H 0.86913 0.30890 0.05211 1.00000
H12 H 0.56023 0.69110 0.44789 1.00000
H13 H 0.26920 0.82696 0.48248 1.00000
H14 H 0.44223 0.17304 0.01752 1.00000
H15 H 0.73080 0.17304 0.51752 1.00000
H16 H 0.55777 0.82696 0.98248 1.00000
H17 H 0.99801 0.77181 0.41322 1.00000
H18 H 0.22620 0.22819 0.08678 1.00000
H19 H 0.00199 0.22819 0.58678 1.00000
H20 H 0.77380 0.77181 0.91322 1.00000
H21 H 0.50759 0.91974 0.24375 1.00000
H22 H 0.58785 0.08026 0.25625 1.00000
H23 H 0.49241 0.08026 0.75625 1.00000
H24 H 0.41215 0.91974 0.74375 1.00000
O1 O 0.78415 0.83150 0.23339 1.00000
O2 O 0.95265 0.16850 0.26661 1.00000
O3 O 0.21585 0.16850 0.76661 1.00000
O4 O 0.04735 0.83150 0.73339 1.00000
O5 O 0.71860 0.62418 0.31924 1.00000
O6 O 0.09442 0.37582 0.18076 1.00000
O7 O 0.28140 0.37582 0.68076 1.00000
O8 O 0.90558 0.62418 0.81924 1.00000
O9 O 0.37063 0.62609 0.18004 1.00000
O10 O 0.74454 0.37391 0.31996 1.00000
O11 O 0.62937 0.37391 0.81996 1.00000
O12 O 0.25546 0.62609 0.68004 1.00000
O13 O 0.24435 0.75493 0.01570 1.00000
O14 O 0.48942 0.24507 0.48430 1.00000
O15 O 0.75565 0.24507 0.98430 1.00000
O16 O 0.51058 0.75493 0.51570 1.00000
O17 O 0.12019 0.86014 0.46413 1.00000
O18 O 0.26004 0.13986 0.03587 1.00000
O19 O 0.87981 0.13986 0.53587 1.00000
O20 O 0.73996 0.86014 0.96413 1.00000
O21 O 0.42939 0.00000 0.25000 1.00000
O22 O 0.57061 0.00000 0.75000 1.00000
F1 F 0.78671 0.57838 0.11925 1.00000
F2 F 0.20833 0.42162 0.38075 1.00000
F3 F 0.21329 0.42162 0.88075 1.00000
F4 F 0.79167 0.57838 0.61925 1.00000
