Ba2(CdSn2)3

Alexandria ALEX

Alex-ID: agm011990486 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ba2(CdSn2)3

Alex-ID

agm011990486

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

672.76

Å³

晶胞参数 a

6.8400

晶胞参数 b

6.8348

晶胞参数 c

14.7962

α 角

90.00

β 角

103.45

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba2(CdSn2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-0.3507

eV/atom

校正后总能量

-68.9810

原始总能量

-68.9810

电子结构

间接带隙

0.0000

直接带隙

0.0487

费米能级态密度

9.4484

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_23_spg63

分解产物

BaSn5 Ba(CdSn)2 Sn

计算时间

2024-12-21 19:40:57

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: agm011990486).

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 agm011990486
data_agm011990486
_cell_length_a     6.83999
_cell_length_b     6.83477
_cell_length_c     14.79618
_cell_angle_alpha  90.00000
_cell_angle_beta   103.44503
_cell_angle_gamma  90.00000
_cell_volume       672.76045
_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
  Ba1 Ba 0.60269 0.25000 0.20531 1.00000
  Ba2 Ba 0.39731 0.75000 0.79469 1.00000
  Ba3 Ba 0.89776 0.25000 0.79643 1.00000
  Ba4 Ba 0.10224 0.75000 0.20357 1.00000
  Cd1 Cd 0.26795 0.99992 0.00005 1.00000
  Cd2 Cd 0.26795 0.50008 0.00005 1.00000
  Cd3 Cd 0.73205 0.00008 0.99995 1.00000
  Cd4 Cd 0.73205 0.49992 0.99995 1.00000
  Cd5 Cd 0.15785 0.25000 0.31448 1.00000
  Cd6 Cd 0.84215 0.75000 0.68552 1.00000
  Sn1 Sn 0.51580 0.03217 0.59880 1.00000
  Sn2 Sn 0.91904 0.96737 0.40101 1.00000
  Sn3 Sn 0.51580 0.46783 0.59880 1.00000
  Sn4 Sn 0.91904 0.53263 0.40101 1.00000
  Sn5 Sn 0.48420 0.96783 0.40120 1.00000
  Sn6 Sn 0.08096 0.03263 0.59899 1.00000
  Sn7 Sn 0.48420 0.53217 0.40120 1.00000
  Sn8 Sn 0.08096 0.46737 0.59899 1.00000
  Sn9 Sn 0.05584 0.25000 0.11173 1.00000
  Sn10 Sn 0.94416 0.75000 0.88827 1.00000
  Sn11 Sn 0.43242 0.25000 0.86591 1.00000
  Sn12 Sn 0.56758 0.75000 0.13409 1.00000

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