Ca(NO3)2

Alexandria ALEX

Alex-ID: agm005687450 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca(NO3)2

Alex-ID

agm005687450

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

262.54

Å³

晶胞参数 a

6.2851

晶胞参数 b

7.0817

晶胞参数 c

6.2851

α 角

75.67

β 角

85.20

γ 角

75.67

组成

元素组成（原子分数）

组成信息

化学式

Ca(NO3)2

2.00 · 11.1%

4.00 · 22.2%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0401

eV/atom

形成能

-1.5634

eV/atom

校正后总能量

-123.4541

原始总能量

-115.0267

电子结构

间接带隙

3.1678

直接带隙

3.2016

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1938_spg15

分解产物

Ca(NO3)2

计算时间

2023-07-09 00:50:49.444523

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: agm005687450).

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 agm005687450
data_agm005687450
_cell_length_a     6.28506
_cell_length_b     7.08171
_cell_length_c     6.28506
_cell_angle_alpha  75.67312
_cell_angle_beta   85.20355
_cell_angle_gamma  75.67312
_cell_volume       262.53731
_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
  Ca1 Ca 0.86454 0.75000 0.13546 1.00000
  Ca2 Ca 0.13546 0.25000 0.86454 1.00000
  N1 N 0.39074 0.82296 0.14403 1.00000
  N2 N 0.85597 0.67704 0.60926 1.00000
  N3 N 0.60926 0.17704 0.85597 1.00000
  N4 N 0.14403 0.32296 0.39074 1.00000
  O1 O 0.22065 0.43216 0.48141 1.00000
  O2 O 0.51859 0.06784 0.77935 1.00000
  O3 O 0.77935 0.56784 0.51859 1.00000
  O4 O 0.48141 0.93216 0.22065 1.00000
  O5 O 0.11364 0.15767 0.49786 1.00000
  O6 O 0.50214 0.34233 0.88636 1.00000
  O7 O 0.88636 0.84233 0.50214 1.00000
  O8 O 0.49786 0.65767 0.11364 1.00000
  O9 O 0.18827 0.89131 0.08777 1.00000
  O10 O 0.91223 0.60869 0.81173 1.00000
  O11 O 0.81173 0.10869 0.91223 1.00000
  O12 O 0.08777 0.39131 0.18827 1.00000

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