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Sr3Cd7Sn4

Alexandria ALEX

Alex-ID: agm005697481 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Cd7Sn4
Alex-ID
agm005697481
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
382.54
ų
晶胞参数 a
4.9271
Å
晶胞参数 b
9.2569
Å
晶胞参数 c
9.3848
Å
α 角
70.88
°
β 角
74.78
°
γ 角
74.57
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Cd7Sn4
Sr
3.00 · 21.4%
Cd
7.00 · 50.0%
Sn
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-0.3480
eV/atom
校正后总能量
-32.4166
eV
原始总能量
-32.4166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
3.8223
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Sr3(CdSn)4 Cd

计算时间

2023-06-29 17:54:40.943631

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: agm005697481).

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 agm005697481
data_agm005697481
_cell_length_a     4.92711
_cell_length_b     9.25685
_cell_length_c     9.38476
_cell_angle_alpha  70.87975
_cell_angle_beta   74.78120
_cell_angle_gamma  74.56571
_cell_volume       382.54407
_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
  Sr1 Sr 0.29573 0.20306 0.20549 1.00000
  Sr2 Sr 0.70427 0.79694 0.79451 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.34805 0.79130 0.51260 1.00000
  Cd2 Cd 0.49564 0.17717 0.83155 1.00000
  Cd3 Cd 0.85413 0.36010 0.93164 1.00000
  Cd4 Cd 0.65195 0.20870 0.48740 1.00000
  Cd5 Cd 0.14587 0.63990 0.06836 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50436 0.82283 0.16845 1.00000
  Sn1 Sn 0.65259 0.47635 0.21847 1.00000
  Sn2 Sn 0.34741 0.52365 0.78153 1.00000
  Sn3 Sn 0.85751 0.92773 0.35725 1.00000
  Sn4 Sn 0.14249 0.07227 0.64275 1.00000
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