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Ba2GaSn6

Alexandria ALEX

Alex-ID: agm005777640 · 空间群: Fm-3m (#225)

基础信息

化学式
Ba2GaSn6
Alex-ID
agm005777640
元素数
3
位点数
18
空间群
Fm-3m (#225)
晶系
cubic
体积
567.78
ų
晶胞参数 a
7.3776
Å
晶胞参数 b
7.3602
Å
晶胞参数 c
10.4563
Å
α 角
90.00
°
β 角
89.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2GaSn6
Ba
4.00 · 22.2%
Ga
2.00 · 11.1%
Sn
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0595
eV/atom
形成能
-0.3471
eV/atom
校正后总能量
-68.0319
eV
原始总能量
-68.0319
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
9.1599
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

BaSn5 BaSn2 BaGa4

计算时间

2023-07-07 07:02:10.893509

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: agm005777640).

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 agm005777640
data_agm005777640
_cell_length_a     7.37761
_cell_length_b     7.36024
_cell_length_c     10.45631
_cell_angle_alpha  90.00000
_cell_angle_beta   89.78060
_cell_angle_gamma  90.00000
_cell_volume       567.78396
_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 0.99889 0.50023 0.74954 1.00000
  Ba2 Ba 0.50111 0.00023 0.75046 1.00000
  Ba3 Ba 0.49889 0.99977 0.24954 1.00000
  Ba4 Ba 0.00111 0.49977 0.25046 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.99897 0.99966 0.21646 1.00000
  Sn2 Sn 0.71309 0.71381 0.49953 1.00000
  Sn3 Sn 0.78690 0.78619 0.00020 1.00000
  Sn4 Sn 0.71310 0.28619 0.49980 1.00000
  Sn5 Sn 0.78691 0.21381 0.00047 1.00000
  Sn6 Sn 0.50103 0.49966 0.28354 1.00000
  Sn7 Sn 0.00103 0.00034 0.78354 1.00000
  Sn8 Sn 0.28691 0.28619 0.50047 1.00000
  Sn9 Sn 0.21310 0.21381 0.99980 1.00000
  Sn10 Sn 0.28690 0.71381 0.50020 1.00000
  Sn11 Sn 0.21309 0.78619 0.99953 1.00000
  Sn12 Sn 0.49897 0.50034 0.71646 1.00000
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