Ca(NO4)2

Alexandria ALEX

Alex-ID: agm005227071 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca(NO4)2

Alex-ID

agm005227071

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

393.59

Å³

晶胞参数 a

5.1116

晶胞参数 b

5.1116

晶胞参数 c

15.1917

α 角

85.34

β 角

85.34

γ 角

86.17

组成

元素组成（原子分数）

组成信息

化学式

Ca(NO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4238

eV/atom

校正后总能量

-146.4690

原始总能量

-135.2324

电子结构

间接带隙

2.0848

直接带隙

2.1302

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C8_877_spg15

分解产物

Ca(NO4)2

计算时间

2022-12-12 23:43:03.530822

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: agm005227071).

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 agm005227071
data_agm005227071
_cell_length_a     5.11158
_cell_length_b     5.11158
_cell_length_c     15.19173
_cell_angle_alpha  85.34030
_cell_angle_beta   85.34030
_cell_angle_gamma  86.16749
_cell_volume       393.58821
_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 0.99771 0.00229 0.75000 1.00000
  Ca2 Ca 0.00229 0.99771 0.25000 1.00000
  N1 N 0.51752 0.02083 0.66024 1.00000
  N2 N 0.97917 0.48248 0.83976 1.00000
  N3 N 0.48248 0.97917 0.33976 1.00000
  N4 N 0.02083 0.51752 0.16024 1.00000
  O1 O 0.49771 0.99996 0.74691 1.00000
  O2 O 0.00004 0.50229 0.75309 1.00000
  O3 O 0.50229 0.00004 0.25309 1.00000
  O4 O 0.99996 0.49771 0.24691 1.00000
  O5 O 0.74131 0.03824 0.62090 1.00000
  O6 O 0.96176 0.25869 0.87910 1.00000
  O7 O 0.25869 0.96176 0.37910 1.00000
  O8 O 0.03824 0.74131 0.12090 1.00000
  O9 O 0.31189 0.02270 0.62061 1.00000
  O10 O 0.97730 0.68811 0.87939 1.00000
  O11 O 0.68811 0.97730 0.37939 1.00000
  O12 O 0.02270 0.31189 0.12061 1.00000
  O13 O 0.01440 0.53462 0.53708 1.00000
  O14 O 0.46538 0.98560 0.96292 1.00000
  O15 O 0.98560 0.46538 0.46292 1.00000
  O16 O 0.53462 0.01440 0.03708 1.00000

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