CsNO3

Alexandria ALEX

Alex-ID: agm017468616 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsNO3

Alex-ID

agm017468616

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

454.27

Å³

晶胞参数 a

7.7811

晶胞参数 b

7.7811

晶胞参数 c

8.2480

α 角

75.67

β 角

104.33

γ 角

80.19

组成

元素组成（原子分数）

组成信息

化学式

CsNO3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-1.5073

eV/atom

校正后总能量

-124.8797

原始总能量

-116.4522

电子结构

间接带隙

3.0523

直接带隙

3.0523

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_438_spg15

分解产物

CsNO3

计算时间

2025-01-05 21:07:54

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: agm017468616).

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 agm017468616
data_agm017468616
_cell_length_a     7.78107
_cell_length_b     7.78107
_cell_length_c     8.24801
_cell_angle_alpha  75.66703
_cell_angle_beta   104.33297
_cell_angle_gamma  80.18676
_cell_volume       454.26593
_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
  Cs1 Cs 0.13986 0.13986 0.75000 1.00000
  Cs2 Cs 0.86014 0.86014 0.25000 1.00000
  Cs3 Cs 0.60711 0.60711 0.75000 1.00000
  Cs4 Cs 0.39289 0.39289 0.25000 1.00000
  N1 N 0.87165 0.37639 0.28531 1.00000
  N2 N 0.37639 0.87165 0.21469 1.00000
  N3 N 0.12835 0.62361 0.71469 1.00000
  N4 N 0.62361 0.12835 0.78531 1.00000
  O1 O 0.59673 0.97090 0.84067 1.00000
  O2 O 0.97090 0.59673 0.65933 1.00000
  O3 O 0.40327 0.02910 0.15933 1.00000
  O4 O 0.02910 0.40327 0.34067 1.00000
  O5 O 0.76991 0.16551 0.86066 1.00000
  O6 O 0.16551 0.76991 0.63934 1.00000
  O7 O 0.23009 0.83449 0.13934 1.00000
  O8 O 0.83449 0.23009 0.36066 1.00000
  O9 O 0.50281 0.24988 0.65600 1.00000
  O10 O 0.24988 0.50281 0.84400 1.00000
  O11 O 0.49719 0.75012 0.34400 1.00000
  O12 O 0.75012 0.49719 0.15600 1.00000

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