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Cs3Na8Cd3

Alexandria ALEX

Alex-ID: agm005695465 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cs3Na8Cd3
Alex-ID
agm005695465
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
633.55
ų
晶胞参数 a
5.8140
Å
晶胞参数 b
10.9798
Å
晶胞参数 c
10.9798
Å
α 角
73.23
°
β 角
74.65
°
γ 角
74.65
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Na8Cd3
Cs
3.00 · 21.4%
Na
8.00 · 57.1%
Cd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
0.0128
eV/atom
校正后总能量
-15.7134
eV
原始总能量
-15.7134
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.5320
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Na6Cd7 Cs Na

计算时间

2023-06-29 10:36:43.804062

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: agm005695465).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005695465
data_agm005695465
_cell_length_a     5.81402
_cell_length_b     10.97981
_cell_length_c     10.97981
_cell_angle_alpha  73.23027
_cell_angle_beta   74.64734
_cell_angle_gamma  74.64735
_cell_volume       633.54744
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.83761 0.16239 0.16239 1.00000
  Cs3 Cs 0.16239 0.83761 0.83761 1.00000
  Na1 Na 0.60377 0.11192 0.68054 1.00000
  Na2 Na 0.39623 0.88808 0.31946 1.00000
  Na3 Na 0.60377 0.68054 0.11192 1.00000
  Na4 Na 0.39623 0.31946 0.88808 1.00000
  Na5 Na 0.81844 0.83836 0.52476 1.00000
  Na6 Na 0.18156 0.16164 0.47524 1.00000
  Na7 Na 0.81844 0.52476 0.83836 1.00000
  Na8 Na 0.18156 0.47524 0.16164 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 1.00000 0.76188 0.23812 1.00000
  Cd3 Cd 0.00000 0.23812 0.76188 1.00000
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