HNO3
Alexandria ALEXAlex-ID: agm005223574 · 空间群: P2_1 (#4)
基础信息
化学式
HNO3
Alex-ID
agm005223574
元素数
3
位点数
80
空间群
P2_1 (#4)
晶系
monoclinic
体积
1,002.64
ų
晶胞参数 a
8.6124
Å
晶胞参数 b
6.6431
Å
晶胞参数 c
17.5247
Å
α 角
90.10
°
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
HNO3
H
16.00 · 20.0%
N
16.00 · 20.0%
O
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.9947
eV/atom
校正后总能量
-496.6429
eV
原始总能量
-462.9330
eV
电子结构
间接带隙
3.7550
eV
直接带隙
3.7550
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_488_spg4
分解产物
HNO3
计算时间
2023-02-24 11:07:48.342277
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: agm005223574).
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 agm005223574
data_agm005223574
_cell_length_a 8.61240
_cell_length_b 6.64310
_cell_length_c 17.52468
_cell_angle_alpha 90.09666
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1002.63767
_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
H1 H 0.79943 0.98596 0.61632 1.00000
H2 H 0.29943 0.01404 0.38368 1.00000
H3 H 0.19887 0.01496 0.88405 1.00000
H4 H 0.69887 0.98504 0.11595 1.00000
H5 H 0.85760 0.51467 0.99002 1.00000
H6 H 0.35760 0.48533 0.00998 1.00000
H7 H 0.14211 0.48661 0.51082 1.00000
H8 H 0.64211 0.51339 0.48918 1.00000
H9 H 0.69987 0.98420 0.86531 1.00000
H10 H 0.19987 0.01580 0.13469 1.00000
H11 H 0.29882 0.01766 0.63471 1.00000
H12 H 0.79882 0.98234 0.36529 1.00000
H13 H 0.96669 0.51557 0.74002 1.00000
H14 H 0.46669 0.48443 0.25998 1.00000
H15 H 0.46587 0.48379 0.75861 1.00000
H16 H 0.96587 0.51621 0.24139 1.00000
N1 N 0.92259 0.99182 0.86992 1.00000
N2 N 0.42259 0.00818 0.13008 1.00000
N3 N 0.07604 0.01026 0.63008 1.00000
N4 N 0.57604 0.98974 0.36992 1.00000
N5 N 0.57751 0.99057 0.62251 1.00000
N6 N 0.07751 0.00943 0.37749 1.00000
N7 N 0.42082 0.00984 0.87809 1.00000
N8 N 0.92082 0.99016 0.12191 1.00000
N9 N 0.74471 0.50959 0.74583 1.00000
N10 N 0.24471 0.49041 0.25417 1.00000
N11 N 0.24318 0.49250 0.75412 1.00000
N12 N 0.74318 0.50750 0.24588 1.00000
N13 N 0.07988 0.51096 0.99676 1.00000
N14 N 0.57988 0.48904 0.00324 1.00000
N15 N 0.91993 0.48870 0.50281 1.00000
N16 N 0.41993 0.51130 0.49719 1.00000
O1 O 0.04360 0.92762 0.84009 1.00000
O2 O 0.54360 0.07238 0.15991 1.00000
O3 O 0.95503 0.07539 0.65961 1.00000
O4 O 0.45503 0.92461 0.34039 1.00000
O5 O 0.87588 0.57618 0.71027 1.00000
O6 O 0.37588 0.42382 0.28973 1.00000
O7 O 0.12204 0.43099 0.78453 1.00000
O8 O 0.62204 0.56901 0.21547 1.00000
O9 O 0.75647 0.39533 0.80004 1.00000
O10 O 0.25647 0.60467 0.19996 1.00000
O11 O 0.25421 0.60619 0.69969 1.00000
O12 O 0.75421 0.39381 0.30031 1.00000
O13 O 0.45583 0.92320 0.59428 1.00000
O14 O 0.95583 0.07680 0.40572 1.00000
O15 O 0.54250 0.07770 0.90620 1.00000
O16 O 0.04250 0.92230 0.09380 1.00000
O17 O 0.91180 0.10862 0.92353 1.00000
O18 O 0.41180 0.89138 0.07647 1.00000
O19 O 0.08678 0.89170 0.57701 1.00000
O20 O 0.58678 0.10830 0.42299 1.00000
O21 O 0.06815 0.39511 0.05052 1.00000
O22 O 0.56815 0.60489 0.94948 1.00000
O23 O 0.93239 0.60592 0.44955 1.00000
O24 O 0.43239 0.39408 0.55045 1.00000
O25 O 0.58927 0.10633 0.67643 1.00000
O26 O 0.08927 0.89367 0.32357 1.00000
O27 O 0.40916 0.89393 0.82423 1.00000
O28 O 0.90916 0.10607 0.17577 1.00000
O29 O 0.20153 0.57766 0.96840 1.00000
O30 O 0.70153 0.42234 0.03160 1.00000
O31 O 0.79800 0.42008 0.53020 1.00000
O32 O 0.29800 0.57992 0.46980 1.00000
O33 O 0.94865 0.57931 0.96171 1.00000
O34 O 0.44865 0.42069 0.03829 1.00000
O35 O 0.05069 0.42082 0.53849 1.00000
O36 O 0.55069 0.57918 0.46151 1.00000
O37 O 0.62298 0.57624 0.71745 1.00000
O38 O 0.12298 0.42376 0.28255 1.00000
O39 O 0.37519 0.41984 0.78737 1.00000
O40 O 0.87519 0.58016 0.21263 1.00000
O41 O 0.70871 0.92314 0.58711 1.00000
O42 O 0.20871 0.07686 0.41289 1.00000
O43 O 0.28959 0.07710 0.91350 1.00000
O44 O 0.78959 0.92290 0.08650 1.00000
O45 O 0.79038 0.91839 0.83696 1.00000
O46 O 0.29038 0.08161 0.16304 1.00000
O47 O 0.20827 0.08459 0.66270 1.00000
O48 O 0.70827 0.91541 0.33730 1.00000
