导航

HEAS Data Platform · 材料科学计算数据库

Ba3Sn2H3

Alexandria ALEX

Alex-ID: agm006431079 · 空间群: Cmcm (#63)

基础信息

化学式
Ba3Sn2H3
Alex-ID
agm006431079
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
427.85
ų
晶胞参数 a
6.7745
Å
晶胞参数 b
6.7745
Å
晶胞参数 c
17.7843
Å
α 角
90.00
°
β 角
90.00
°
γ 角
148.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Sn2H3
Ba
6.00 · 37.5%
Sn
4.00 · 25.0%
H
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2182
eV/atom
形成能
-0.4006
eV/atom
校正后总能量
-53.3958
eV
原始总能量
-53.3958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
3.5377
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_78_spg63

分解产物

Ba3Sn5 BaSn BaH2

计算时间

2024-02-27 15:09:50.571715

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: agm006431079).

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 agm006431079
data_agm006431079
_cell_length_a     6.77450
_cell_length_b     6.77450
_cell_length_c     17.78428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.38495
_cell_volume       427.85386
_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 0.83343 0.16657 0.38654 1.00000
  Ba2 Ba 0.16657 0.83343 0.88654 1.00000
  Ba3 Ba 0.83343 0.16657 0.11346 1.00000
  Ba4 Ba 0.16657 0.83343 0.61346 1.00000
  Ba5 Ba 0.05925 0.94075 0.25000 1.00000
  Ba6 Ba 0.94075 0.05925 0.75000 1.00000
  Sn1 Sn 0.41827 0.58173 0.94624 1.00000
  Sn2 Sn 0.58173 0.41827 0.44624 1.00000
  Sn3 Sn 0.41827 0.58173 0.55376 1.00000
  Sn4 Sn 0.58173 0.41827 0.05376 1.00000
  H1 H 0.43191 0.56809 0.31652 1.00000
  H2 H 0.56809 0.43191 0.81652 1.00000
  H3 H 0.43191 0.56809 0.18348 1.00000
  H4 H 0.56809 0.43191 0.68348 1.00000
  H5 H 0.71397 0.28603 0.25000 1.00000
  H6 H 0.28603 0.71397 0.75000 1.00000
获取直接链接