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Hf3Ti3Ge4

Alexandria ALEX

Alex-ID: agm009252555 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Hf3Ti3Ge4
Alex-ID
agm009252555
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
177.03
ų
晶胞参数 a
6.9016
Å
晶胞参数 b
6.9016
Å
晶胞参数 c
3.7168
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.64
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Ti3Ge4
Hf
3.00 · 30.0%
Ti
3.00 · 30.0%
Ge
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0875
eV/atom
形成能
-0.6682
eV/atom
校正后总能量
-78.6963
eV
原始总能量
-78.6963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
10.0461
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C4_15_spg38

分解产物

Hf2Ti3Ge4 Ti5Ge3 Hf3Ti2Ge3

计算时间

2024-04-24 14:39:18.688309

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: agm009252555).

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 agm009252555
data_agm009252555
_cell_length_a     6.90157
_cell_length_b     6.90157
_cell_length_c     3.71678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.63917
_cell_volume       177.02570
_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 0.16890 0.16890 0.50000 1.00000
  Hf2 Hf 0.33070 0.67340 0.50000 1.00000
  Hf3 Hf 0.67340 0.33070 0.50000 1.00000
  Ti1 Ti 0.99973 0.49816 0.00000 1.00000
  Ti2 Ti 0.49816 0.99973 0.00000 1.00000
  Ti3 Ti 0.83061 0.83061 0.50000 1.00000
  Ge1 Ge 0.36925 0.36925 0.00000 1.00000
  Ge2 Ge 0.64103 0.64103 0.00000 1.00000
  Ge3 Ge 0.86353 0.12468 0.00000 1.00000
  Ge4 Ge 0.12468 0.86353 0.00000 1.00000
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