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Hf(Ti3Ga2)2

Alexandria ALEX

Alex-ID: agm003661328 · 空间群: I-42m (#121)

基础信息

化学式
Hf(Ti3Ga2)2
Alex-ID
agm003661328
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
204.15
ų
晶胞参数 a
6.7086
Å
晶胞参数 b
6.7086
Å
晶胞参数 c
6.7086
Å
α 角
85.43
°
β 角
122.68
°
γ 角
122.68
°

组成

元素组成(原子分数)
组成信息
化学式
Hf(Ti3Ga2)2
Hf
1.00 · 9.1%
Ti
6.00 · 54.5%
Ga
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.4200
eV/atom
形成能
-0.0123
eV/atom
校正后总能量
-69.5751
eV
原始总能量
-69.5751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
14.5376
总磁矩
0.7552
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Ti5Ga3 Hf3Ti2Ga3 Ti2Ga

计算时间

2022-04-08 13:43:44.286995

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: agm003661328).

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 agm003661328
data_agm003661328
_cell_length_a     6.70859
_cell_length_b     6.70859
_cell_length_c     6.70859
_cell_angle_alpha  85.42575
_cell_angle_beta   122.67516
_cell_angle_gamma  122.67516
_cell_volume       204.14842
_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 1.00000 0.90253 0.52025 1.00000
  Ti2 Ti 1.00000 0.52025 0.90253 1.00000
  Ti3 Ti 0.61772 0.09747 0.09747 1.00000
  Ti4 Ti 0.50000 0.00000 0.50000 1.00000
  Ti5 Ti 0.38228 0.47975 0.47975 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 1.00000 0.25936 0.60038 1.00000
  Ga2 Ga 0.65897 0.39962 0.39962 1.00000
  Ga3 Ga 1.00000 0.60038 0.25936 1.00000
  Ga4 Ga 0.34103 0.74064 0.74064 1.00000
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