InP2H6NO8
Alexandria ALEXAlex-ID: agm005285690 · 空间群: P2_1/c (#14)
基础信息
化学式
InP2H6NO8
Alex-ID
agm005285690
元素数
5
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
727.35
ų
晶胞参数 a
8.6674
Å
晶胞参数 b
9.7286
Å
晶胞参数 c
9.5687
Å
α 角
115.65
°
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
InP2H6NO8
In
4.00 · 5.6%
P
8.00 · 11.1%
H
24.00 · 33.3%
N
4.00 · 5.6%
O
32.00 · 44.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.8682
eV/atom
校正后总能量
-457.0965
eV
原始总能量
-434.6232
eV
电子结构
间接带隙
3.9469
eV
直接带隙
3.9545
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D6E8_8_spg14
分解产物
InP2H6NO8
计算时间
2024-10-05 11:34:35
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: agm005285690).
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 agm005285690
data_agm005285690
_cell_length_a 8.66744
_cell_length_b 9.72857
_cell_length_c 9.56869
_cell_angle_alpha 115.64731
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 727.35464
_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
In1 In 0.63291 0.75168 0.98651 1.00000
In2 In 0.13291 0.24832 0.51349 1.00000
In3 In 0.36709 0.24832 0.01349 1.00000
In4 In 0.86709 0.75168 0.48651 1.00000
P1 P 0.93200 0.57852 0.72318 1.00000
P2 P 0.43200 0.42148 0.77682 1.00000
P3 P 0.06800 0.42148 0.27682 1.00000
P4 P 0.56800 0.57852 0.22318 1.00000
P5 P 0.83432 0.99089 0.31208 1.00000
P6 P 0.33432 0.00911 0.18792 1.00000
P7 P 0.16568 0.00911 0.68792 1.00000
P8 P 0.66568 0.99089 0.81208 1.00000
H1 H 0.68619 0.02412 0.51195 1.00000
H2 H 0.18619 0.97588 0.98805 1.00000
H3 H 0.31381 0.97588 0.48805 1.00000
H4 H 0.81381 0.02412 0.01195 1.00000
H5 H 0.08542 0.75578 0.72075 1.00000
H6 H 0.58542 0.24422 0.77925 1.00000
H7 H 0.91458 0.24422 0.27925 1.00000
H8 H 0.41458 0.75578 0.22075 1.00000
H9 H 0.99365 0.35901 0.99104 1.00000
H10 H 0.49365 0.64099 0.50896 1.00000
H11 H 0.00635 0.64099 0.00896 1.00000
H12 H 0.50635 0.35901 0.49104 1.00000
H13 H 0.81174 0.42960 0.99071 1.00000
H14 H 0.31174 0.57040 0.50929 1.00000
H15 H 0.18826 0.57040 0.00929 1.00000
H16 H 0.68826 0.42960 0.49071 1.00000
H17 H 0.91019 0.33971 0.82276 1.00000
H18 H 0.41019 0.66029 0.67724 1.00000
H19 H 0.08981 0.66029 0.17724 1.00000
H20 H 0.58981 0.33971 0.32276 1.00000
H21 H 0.84815 0.24002 0.92325 1.00000
H22 H 0.34815 0.75998 0.57675 1.00000
H23 H 0.15185 0.75998 0.07675 1.00000
H24 H 0.65185 0.24002 0.42325 1.00000
N1 N 0.88961 0.34292 0.93123 1.00000
N2 N 0.38961 0.65708 0.56877 1.00000
N3 N 0.11039 0.65708 0.06877 1.00000
N4 N 0.61039 0.34292 0.43123 1.00000
O1 O 0.93730 0.13387 0.35635 1.00000
O2 O 0.43730 0.86613 0.14365 1.00000
O3 O 0.06270 0.86613 0.64365 1.00000
O4 O 0.56270 0.13387 0.85635 1.00000
O5 O 0.91230 0.86532 0.34161 1.00000
O6 O 0.41230 0.13468 0.15839 1.00000
O7 O 0.08770 0.13468 0.65839 1.00000
O8 O 0.58770 0.86532 0.84161 1.00000
O9 O 0.09139 0.66712 0.75036 1.00000
O10 O 0.59139 0.33288 0.74964 1.00000
O11 O 0.90861 0.33288 0.24964 1.00000
O12 O 0.40861 0.66712 0.25036 1.00000
O13 O 0.84734 0.63874 0.88064 1.00000
O14 O 0.34734 0.36126 0.61936 1.00000
O15 O 0.15266 0.36126 0.11936 1.00000
O16 O 0.65266 0.63874 0.38064 1.00000
O17 O 0.97187 0.40986 0.67586 1.00000
O18 O 0.47187 0.59014 0.82414 1.00000
O19 O 0.02813 0.59014 0.32414 1.00000
O20 O 0.52813 0.40986 0.17586 1.00000
O21 O 0.83593 0.60300 0.60052 1.00000
O22 O 0.33593 0.39700 0.89948 1.00000
O23 O 0.16407 0.39700 0.39948 1.00000
O24 O 0.66407 0.60300 0.10052 1.00000
O25 O 0.77927 0.94191 0.14372 1.00000
O26 O 0.27927 0.05809 0.35628 1.00000
O27 O 0.22073 0.05809 0.85628 1.00000
O28 O 0.72073 0.94191 0.64372 1.00000
O29 O 0.68152 0.04419 0.41799 1.00000
O30 O 0.18152 0.95581 0.08201 1.00000
O31 O 0.31848 0.95581 0.58201 1.00000
O32 O 0.81848 0.04419 0.91799 1.00000
