Ba5(SnSb3)2

Alexandria ALEX

Alex-ID: agm005654622 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ba5(SnSb3)2

Alex-ID

agm005654622

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,039.12

Å³

晶胞参数 a

4.7810

晶胞参数 b

13.3681

晶胞参数 c

16.2584

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

Ba5(SnSb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-0.7920

eV/atom

校正后总能量

-105.2994

原始总能量

-105.2994

电子结构

间接带隙

0.0000

直接带隙

0.0389

费米能级态密度

5.0772

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_56_spg55

分解产物

Ba5(SnSb3)2

计算时间

2023-06-20 22:31:08.724184

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: agm005654622).

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 agm005654622
data_agm005654622
_cell_length_a     4.78099
_cell_length_b     13.36813
_cell_length_c     16.25839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1039.12159
_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 0.50000 0.32789 0.48772 1.00000
  Ba2 Ba 0.50000 0.67211 0.51228 1.00000
  Ba3 Ba 0.50000 0.82789 0.01228 1.00000
  Ba4 Ba 0.50000 0.17211 0.98772 1.00000
  Ba5 Ba 0.50000 0.57347 0.25405 1.00000
  Ba6 Ba 0.50000 0.42653 0.74595 1.00000
  Ba7 Ba 0.50000 0.07347 0.24595 1.00000
  Ba8 Ba 0.50000 0.92653 0.75405 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.32805 0.28260 1.00000
  Sn2 Sn 0.00000 0.67195 0.71740 1.00000
  Sn3 Sn 0.00000 0.82805 0.21740 1.00000
  Sn4 Sn 0.00000 0.17195 0.78260 1.00000
  Sb1 Sb 0.00000 0.15535 0.39491 1.00000
  Sb2 Sb 0.00000 0.84465 0.60509 1.00000
  Sb3 Sb 0.00000 0.65535 0.10509 1.00000
  Sb4 Sb 0.00000 0.34465 0.89491 1.00000
  Sb5 Sb 0.50000 0.32274 0.17192 1.00000
  Sb6 Sb 0.50000 0.67726 0.82808 1.00000
  Sb7 Sb 0.50000 0.82274 0.32808 1.00000
  Sb8 Sb 0.50000 0.17726 0.67192 1.00000
  Sb9 Sb 0.00000 0.49552 0.40542 1.00000
  Sb10 Sb 0.00000 0.50448 0.59458 1.00000
  Sb11 Sb 0.00000 0.99552 0.09458 1.00000
  Sb12 Sb 0.00000 0.00448 0.90542 1.00000

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