导航

HEAS Data Platform · 材料科学计算数据库

Hf(TiSn)2

Alexandria ALEX

Alex-ID: agm003387366 · 空间群: C2/m (#12)

基础信息

化学式
Hf(TiSn)2
Alex-ID
agm003387366
元素数
3
位点数
5
空间群
C2/m (#12)
晶系
monoclinic
体积
99.90
ų
晶胞参数 a
4.0263
Å
晶胞参数 b
5.1899
Å
晶胞参数 c
5.5665
Å
α 角
80.24
°
β 角
68.80
°
γ 角
67.18
°

组成

元素组成(原子分数)
组成信息
化学式
Hf(TiSn)2
Hf
1.00 · 20.0%
Ti
2.00 · 40.0%
Sn
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1107
eV/atom
形成能
-0.2922
eV/atom
校正后总能量
-35.2099
eV
原始总能量
-35.2099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
5.3129
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_194_spg12

分解产物

Ti2Sn Ti6Sn5 Hf3Ti2Sn3

计算时间

2022-02-12 01:41:17.332168

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: agm003387366).

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 agm003387366
data_agm003387366
_cell_length_a     4.02625
_cell_length_b     5.18994
_cell_length_c     5.56654
_cell_angle_alpha  80.23709
_cell_angle_beta   68.79859
_cell_angle_gamma  67.17674
_cell_volume       99.89689
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.20223 0.20418 0.39136 1.00000
  Ti2 Ti 0.79777 0.79582 0.60864 1.00000
  Sn1 Sn 0.58031 0.61515 0.22422 1.00000
  Sn2 Sn 0.41969 0.38485 0.77578 1.00000
获取直接链接