CsNO3

Alexandria ALEX

Alex-ID: agm044984631 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsNO3

Alex-ID

agm044984631

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

466.38

Å³

晶胞参数 a

7.9105

晶胞参数 b

7.9105

晶胞参数 c

7.8653

α 角

80.84

β 角

99.16

γ 角

78.30

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

0.0082

eV/atom

形成能

-1.5015

eV/atom

校正后总能量

-124.7641

原始总能量

-116.3366

电子结构

间接带隙

3.0282

直接带隙

3.1097

费米能级态密度

0.0000

总磁矩

0.1409

μB

其他信息

原型 ID

ABC3_135_spg2

分解产物

CsNO3

计算时间

2024-12-24 15:22:41

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: agm044984631).

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 agm044984631
data_agm044984631
_cell_length_a     7.91051
_cell_length_b     7.91051
_cell_length_c     7.86531
_cell_angle_alpha  80.84201
_cell_angle_beta   99.15799
_cell_angle_gamma  78.29581
_cell_volume       466.38102
_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 0.02637 0.02637 0.00000 1.00000
  Cs2 Cs 0.99061 0.50945 0.46820 1.00000
  Cs3 Cs 0.47417 0.47417 0.00000 1.00000
  Cs4 Cs 0.50945 0.99061 0.53180 1.00000
  N1 N 0.48894 0.01172 0.99140 1.00000
  N2 N 0.99965 0.99965 0.50000 1.00000
  N3 N 0.01172 0.48894 0.00860 1.00000
  N4 N 0.49983 0.49983 0.50000 1.00000
  O1 O 0.59724 0.50615 0.38657 1.00000
  O2 O 0.10304 0.10304 0.50000 1.00000
  O3 O 0.42724 0.89392 0.92746 1.00000
  O4 O 0.89392 0.42724 0.07254 1.00000
  O5 O 0.07370 0.60642 0.07285 1.00000
  O6 O 0.99216 0.90339 0.38560 1.00000
  O7 O 0.43053 0.07014 0.11774 1.00000
  O8 O 0.07014 0.43053 0.88226 1.00000
  O9 O 0.90339 0.99216 0.61440 1.00000
  O10 O 0.60642 0.07370 0.92715 1.00000
  O11 O 0.39644 0.39644 0.50000 1.00000
  O12 O 0.50615 0.59724 0.61343 1.00000

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