NO3
Alexandria ALEXAlex-ID: agm003273686 · 空间群: P2_1/c (#14)
基础信息
化学式
NO3
Alex-ID
agm003273686
元素数
2
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,094.28
ų
晶胞参数 a
6.6033
Å
晶胞参数 b
9.6981
Å
晶胞参数 c
17.0878
Å
α 角
90.00
°
β 角
90.13
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NO3
N
16.00 · 25.0%
O
48.00 · 75.0%
能量与稳定性
凸包上方能量
0.0568
eV/atom
形成能
-0.6590
eV/atom
校正后总能量
-407.4111
eV
原始总能量
-373.7012
eV
电子结构
间接带隙
0.9694
eV
直接带隙
0.9704
eV
费米能级态密度
-0.4224
总磁矩
15.9973
μB
其他信息
原型 ID
AB3_396_spg14
分解产物
NO4 NO2
计算时间
2022-05-15 10:45:16.508506
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: agm003273686).
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 agm003273686
data_agm003273686
_cell_length_a 6.60328
_cell_length_b 9.69806
_cell_length_c 17.08778
_cell_angle_alpha 90.00000
_cell_angle_beta 90.13376
_cell_angle_gamma 90.00000
_cell_volume 1094.28240
_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
N1 N 0.98263 0.24734 0.49111 1.00000
N2 N 0.01737 0.74734 0.00889 1.00000
N3 N 0.01737 0.75266 0.50889 1.00000
N4 N 0.98263 0.25266 0.99111 1.00000
N5 N 0.51744 0.41453 0.36850 1.00000
N6 N 0.48256 0.91453 0.13150 1.00000
N7 N 0.48256 0.58547 0.63150 1.00000
N8 N 0.51744 0.08547 0.86850 1.00000
N9 N 0.02207 0.09523 0.25337 1.00000
N10 N 0.97793 0.59523 0.24663 1.00000
N11 N 0.97793 0.90477 0.74663 1.00000
N12 N 0.02207 0.40477 0.75337 1.00000
N13 N 0.52525 0.43014 0.11400 1.00000
N14 N 0.47475 0.93014 0.38600 1.00000
N15 N 0.47475 0.56986 0.88600 1.00000
N16 N 0.52525 0.06986 0.61400 1.00000
O1 O 0.10173 0.23977 0.54786 1.00000
O2 O 0.89827 0.73977 0.95214 1.00000
O3 O 0.89827 0.76023 0.45214 1.00000
O4 O 0.10173 0.26023 0.04786 1.00000
O5 O 0.89573 0.35857 0.47559 1.00000
O6 O 0.10427 0.85857 0.02441 1.00000
O7 O 0.10427 0.64143 0.52441 1.00000
O8 O 0.89573 0.14143 0.97559 1.00000
O9 O 0.94991 0.14319 0.44969 1.00000
O10 O 0.05009 0.64319 0.05031 1.00000
O11 O 0.05009 0.85681 0.55031 1.00000
O12 O 0.94991 0.35681 0.94969 1.00000
O13 O 0.38863 0.40207 0.42149 1.00000
O14 O 0.61137 0.90207 0.07851 1.00000
O15 O 0.61137 0.59793 0.57851 1.00000
O16 O 0.38863 0.09793 0.92149 1.00000
O17 O 0.59696 0.52917 0.35536 1.00000
O18 O 0.40304 0.02917 0.14464 1.00000
O19 O 0.40304 0.47083 0.64464 1.00000
O20 O 0.59696 0.97083 0.85536 1.00000
O21 O 0.56732 0.31202 0.32847 1.00000
O22 O 0.43268 0.81202 0.17153 1.00000
O23 O 0.43268 0.68798 0.67153 1.00000
O24 O 0.56732 0.18798 0.82847 1.00000
O25 O 0.88444 0.09369 0.20308 1.00000
O26 O 0.11556 0.59369 0.29692 1.00000
O27 O 0.11556 0.90631 0.79692 1.00000
O28 O 0.88444 0.40631 0.70308 1.00000
O29 O 0.10574 0.20659 0.27136 1.00000
O30 O 0.89426 0.70659 0.22864 1.00000
O31 O 0.89426 0.79341 0.72864 1.00000
O32 O 0.10574 0.29341 0.77136 1.00000
O33 O 0.07692 0.98583 0.28579 1.00000
O34 O 0.92308 0.48583 0.21421 1.00000
O35 O 0.92308 0.01417 0.71421 1.00000
O36 O 0.07692 0.51417 0.78579 1.00000
O37 O 0.39581 0.43169 0.16727 1.00000
O38 O 0.60419 0.93169 0.33273 1.00000
O39 O 0.60419 0.56831 0.83273 1.00000
O40 O 0.39581 0.06831 0.66727 1.00000
O41 O 0.57468 0.54041 0.08115 1.00000
O42 O 0.42532 0.04041 0.41885 1.00000
O43 O 0.42532 0.45959 0.91885 1.00000
O44 O 0.57468 0.95959 0.58115 1.00000
O45 O 0.60517 0.31911 0.09361 1.00000
O46 O 0.39483 0.81911 0.40639 1.00000
O47 O 0.39483 0.68089 0.90639 1.00000
O48 O 0.60517 0.18089 0.59361 1.00000
