Cs3(NaCd)2

Alexandria ALEX

Alex-ID: agm005560587 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Cs3(NaCd)2

Alex-ID

agm005560587

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

1,504.74

Å³

晶胞参数 a

8.2227

晶胞参数 b

10.0849

晶胞参数 c

18.1456

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3(NaCd)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0504

eV/atom

形成能

-0.0065

eV/atom

校正后总能量

-28.4013

原始总能量

-28.4013

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.4368

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_603_spg57

分解产物

Na6Cd7 Cs Na

计算时间

2023-06-09 10:56:33.120236

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: agm005560587).

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 agm005560587
data_agm005560587
_cell_length_a     8.22271
_cell_length_b     10.08495
_cell_length_c     18.14564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1504.73764
_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 0.09913 0.59166 0.10751 1.00000
  Cs2 Cs 0.90087 0.40834 0.60751 1.00000
  Cs3 Cs 0.90087 0.09166 0.39249 1.00000
  Cs4 Cs 0.09913 0.90834 0.89249 1.00000
  Cs5 Cs 0.90087 0.40834 0.89249 1.00000
  Cs6 Cs 0.09913 0.59166 0.39249 1.00000
  Cs7 Cs 0.09913 0.90834 0.60751 1.00000
  Cs8 Cs 0.90087 0.09166 0.10751 1.00000
  Cs9 Cs 0.35219 0.24802 0.25000 1.00000
  Cs10 Cs 0.64781 0.75198 0.75000 1.00000
  Cs11 Cs 0.64781 0.74802 0.25000 1.00000
  Cs12 Cs 0.35219 0.25198 0.75000 1.00000
  Na1 Na 0.60133 0.45015 0.08294 1.00000
  Na2 Na 0.39867 0.54985 0.58294 1.00000
  Na3 Na 0.39867 0.95015 0.41706 1.00000
  Na4 Na 0.60133 0.04985 0.91706 1.00000
  Na5 Na 0.39867 0.54985 0.91706 1.00000
  Na6 Na 0.60133 0.45015 0.41706 1.00000
  Na7 Na 0.60133 0.04985 0.58294 1.00000
  Na8 Na 0.39867 0.95015 0.08294 1.00000
  Cd1 Cd 0.32226 0.25000 0.00000 1.00000
  Cd2 Cd 0.67774 0.75000 0.50000 1.00000
  Cd3 Cd 0.67774 0.75000 0.00000 1.00000
  Cd4 Cd 0.32226 0.25000 0.50000 1.00000
  Cd5 Cd 0.80935 0.38532 0.25000 1.00000
  Cd6 Cd 0.19065 0.61468 0.75000 1.00000
  Cd7 Cd 0.19065 0.88532 0.25000 1.00000
  Cd8 Cd 0.80935 0.11468 0.75000 1.00000

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