Li(NO3)3

Alexandria ALEX

Alex-ID: agm005997570 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Li(NO3)3

Alex-ID

agm005997570

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

405.70

Å³

晶胞参数 a

6.7903

晶胞参数 b

8.1654

晶胞参数 c

8.7432

α 角

78.10

β 角

67.15

γ 角

65.43

组成

元素组成（原子分数）

组成信息

化学式

Li(NO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0500

eV/atom

形成能

-0.9554

eV/atom

校正后总能量

-165.6312

原始总能量

-152.9900

电子结构

间接带隙

0.0142

直接带隙

0.0181

费米能级态密度

15.1245

总磁矩

4.0004

μB

其他信息

原型 ID

AB3C9_343_spg9

分解产物

NO2 LiNO3 LiO8

计算时间

2023-08-10 02:55:19.972236

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: agm005997570).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005997570
data_agm005997570
_cell_length_a     6.79026
_cell_length_b     8.16539
_cell_length_c     8.74324
_cell_angle_alpha  78.10413
_cell_angle_beta   67.15035
_cell_angle_gamma  65.43066
_cell_volume       405.70418
_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
  Li1 Li 0.99867 0.59100 0.99649 1.00000
  Li2 Li 0.41383 0.09100 0.49649 1.00000
  N1 N 0.76186 0.53666 0.76695 1.00000
  N2 N 0.93452 0.03666 0.26695 1.00000
  N3 N 0.12981 0.87418 0.74882 1.00000
  N4 N 0.24719 0.37418 0.24882 1.00000
  N5 N 0.38607 0.25511 0.77826 1.00000
  N6 N 0.58056 0.75511 0.27826 1.00000
  O1 O 0.45132 0.34907 0.16080 1.00000
  O2 O 0.03882 0.84907 0.66080 1.00000
  O3 O 0.28707 0.36684 0.88958 1.00000
  O4 O 0.45651 0.86684 0.38958 1.00000
  O5 O 0.20001 0.00234 0.71273 1.00000
  O6 O 0.08492 0.50234 0.21273 1.00000
  O7 O 0.71196 0.79837 0.14311 1.00000
  O8 O 0.34657 0.29837 0.64311 1.00000
  O9 O 0.76081 0.05464 0.39675 1.00000
  O10 O 0.78780 0.55464 0.89675 1.00000
  O11 O 0.70657 0.67047 0.67122 1.00000
  O12 O 0.95175 0.17047 0.17122 1.00000
  O13 O 0.57180 0.60173 0.30234 1.00000
  O14 O 0.52414 0.10173 0.80234 1.00000
  O15 O 0.78889 0.38483 0.73515 1.00000
  O16 O 0.09112 0.88483 0.23515 1.00000
  O17 O 0.15151 0.77226 0.87566 1.00000
  O18 O 0.20058 0.27226 0.37566 1.00000

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