Cs5(NaCd6)2

Alexandria ALEX

Alex-ID: agm005684262 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs5(NaCd6)2

Alex-ID

agm005684262

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

708.40

Å³

晶胞参数 a

8.5368

晶胞参数 b

8.2973

晶胞参数 c

10.8336

α 角

67.48

β 角

88.07

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs5(NaCd6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0814

eV/atom

形成能

-0.0065

eV/atom

校正后总能量

-18.1258

原始总能量

-18.1258

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.9163

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_262_spg12

分解产物

Cs3Cd2 Cs3Cd8 NaCd2

计算时间

2023-06-26 02:13:27.601899

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: agm005684262).

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

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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 agm005684262
data_agm005684262
_cell_length_a     8.53676
_cell_length_b     8.29728
_cell_length_c     10.83364
_cell_angle_alpha  67.48406
_cell_angle_beta   88.06558
_cell_angle_gamma  89.99999
_cell_volume       708.39907
_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 0.56094 0.75899 0.48201 1.00000
  Cs2 Cs 0.03884 0.70956 0.58088 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.96116 0.29044 0.41912 1.00000
  Cs5 Cs 0.43906 0.24101 0.51799 1.00000
  Na1 Na 0.00000 0.70370 1.00000 1.00000
  Na2 Na 1.00000 0.29630 0.00000 1.00000
  Cd1 Cd 0.09808 0.09930 0.80140 1.00000
  Cd2 Cd 0.77334 0.30666 0.75887 1.00000
  Cd3 Cd 0.77334 0.93447 0.75887 1.00000
  Cd4 Cd 0.33147 0.41251 0.81829 1.00000
  Cd5 Cd 0.33147 0.76920 0.81829 1.00000
  Cd6 Cd 0.65527 0.55302 0.89396 1.00000
  Cd7 Cd 0.34473 0.44698 0.10604 1.00000
  Cd8 Cd 0.66853 0.58749 0.18171 1.00000
  Cd9 Cd 0.66853 0.23080 0.18171 1.00000
  Cd10 Cd 0.22666 0.69334 0.24113 1.00000
  Cd11 Cd 0.22666 0.06553 0.24113 1.00000
  Cd12 Cd 0.90192 0.90070 0.19860 1.00000

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