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Ti6SnH8

Alexandria ALEX

Alex-ID: agm071998329 · 空间群: R-3 (#148)

基础信息

化学式
Ti6SnH8
Alex-ID
agm071998329
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
142.86
ų
晶胞参数 a
5.2975
Å
晶胞参数 b
5.2975
Å
晶胞参数 c
5.2975
Å
α 角
98.76
°
β 角
98.76
°
γ 角
98.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ti6SnH8
Ti
6.00 · 40.0%
Sn
1.00 · 6.7%
H
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-0.4546
eV/atom
校正后总能量
-84.1094
eV
原始总能量
-84.1094
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
8.3462
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Ti3SnH Ti3SnH3 TiH2

计算时间

2024-10-06 10:32:42.793829

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: agm071998329).

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 agm071998329
data_agm071998329
_cell_length_a     5.29755
_cell_length_b     5.29755
_cell_length_c     5.29755
_cell_angle_alpha  98.75998
_cell_angle_beta   98.75998
_cell_angle_gamma  98.75998
_cell_volume       142.85939
_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
  Ti1 Ti 0.57930 0.27087 0.13945 1.00000
  Ti2 Ti 0.13945 0.57930 0.27087 1.00000
  Ti3 Ti 0.27087 0.13945 0.57930 1.00000
  Ti4 Ti 0.42070 0.72913 0.86055 1.00000
  Ti5 Ti 0.86055 0.42070 0.72913 1.00000
  Ti6 Ti 0.72913 0.86055 0.42070 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30169 0.30169 0.30169 1.00000
  H2 H 0.69831 0.69831 0.69831 1.00000
  H3 H 0.17488 0.47132 0.61166 1.00000
  H4 H 0.61166 0.17488 0.47132 1.00000
  H5 H 0.47132 0.61166 0.17488 1.00000
  H6 H 0.82512 0.52868 0.38834 1.00000
  H7 H 0.38834 0.82512 0.52868 1.00000
  H8 H 0.52868 0.38834 0.82512 1.00000
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