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Ba12InSn7

Alexandria ALEX

Alex-ID: agm003702575 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ba12InSn7
Alex-ID
agm003702575
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
919.87
ų
晶胞参数 a
10.4706
Å
晶胞参数 b
10.4706
Å
晶胞参数 c
10.4706
Å
α 角
108.30
°
β 角
108.30
°
γ 角
108.30
°

组成

元素组成（原子分数）
组成信息
化学式
Ba12InSn7
Ba
12.00 · 60.0%
In
1.00 · 5.0%
Sn
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.2267
eV/atom
形成能
-0.3944
eV/atom
校正后总能量
-61.7512
eV
原始总能量
-61.7512
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
19.3305
总磁矩
0.9121
μB

其他信息

原型 ID

AB7C12_21_spg148

分解产物

Ba2Sn BaIn2 BaSn

计算时间

2022-04-28 15:59:01.522065

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: agm003702575).

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 agm003702575
data_agm003702575
_cell_length_a     10.47061
_cell_length_b     10.47061
_cell_length_c     10.47061
_cell_angle_alpha  108.30453
_cell_angle_beta   108.30453
_cell_angle_gamma  108.30453
_cell_volume       919.87022
_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 0.84370 0.33363 0.69014 1.00000
  Ba2 Ba 0.66637 0.30986 0.15630 1.00000
  Ba3 Ba 0.37777 0.08738 0.29088 1.00000
  Ba4 Ba 0.91262 0.70912 0.62223 1.00000
  Ba5 Ba 0.30986 0.15630 0.66637 1.00000
  Ba6 Ba 0.70912 0.62223 0.91262 1.00000
  Ba7 Ba 0.29088 0.37777 0.08738 1.00000
  Ba8 Ba 0.69014 0.84370 0.33363 1.00000
  Ba9 Ba 0.08738 0.29088 0.37777 1.00000
  Ba10 Ba 0.62223 0.91262 0.70912 1.00000
  Ba11 Ba 0.33363 0.69014 0.84370 1.00000
  Ba12 Ba 0.15630 0.66637 0.30986 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.08546 0.72331 0.98540 1.00000
  Sn2 Sn 0.27669 0.01460 0.91454 1.00000
  Sn3 Sn 0.01460 0.91454 0.27669 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.98540 0.08546 0.72331 1.00000
  Sn6 Sn 0.72331 0.98540 0.08546 1.00000
  Sn7 Sn 0.91454 0.27669 0.01460 1.00000
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