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Hf3TiCd

Alexandria ALEX

Alex-ID: agm005835637 · 空间群: C2/m (#12)

基础信息

化学式
Hf3TiCd
Alex-ID
agm005835637
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
210.64
ų
晶胞参数 a
3.1050
Å
晶胞参数 b
7.6369
Å
晶胞参数 c
10.0502
Å
α 角
64.88
°
β 角
81.11
°
γ 角
78.27
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3TiCd
Hf
6.00 · 60.0%
Ti
2.00 · 20.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0704
eV/atom
形成能
0.0293
eV/atom
校正后总能量
-77.0645
eV
原始总能量
-77.0645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
12.7133
总磁矩
0.0004
μB

其他信息

原型 ID

ABC3_6986_spg12

分解产物

HfTi2 Hf2Cd Hf

计算时间

2023-07-06 02:53:18.536922

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: agm005835637).

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 agm005835637
data_agm005835637
_cell_length_a     3.10497
_cell_length_b     7.63687
_cell_length_c     10.05016
_cell_angle_alpha  64.88018
_cell_angle_beta   81.11370
_cell_angle_gamma  78.27067
_cell_volume       210.64181
_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 0.83693 0.79208 0.53406 1.00000
  Hf2 Hf 0.16307 0.20792 0.46594 1.00000
  Hf3 Hf 0.62745 0.97883 0.76627 1.00000
  Hf4 Hf 0.37255 0.02117 0.23373 1.00000
  Hf5 Hf 0.71969 0.40022 0.16039 1.00000
  Hf6 Hf 0.28031 0.59978 0.83961 1.00000
  Ti1 Ti 0.47900 0.40102 0.64098 1.00000
  Ti2 Ti 0.52100 0.59898 0.35902 1.00000
  Cd1 Cd 0.07115 0.78893 0.06878 1.00000
  Cd2 Cd 0.92885 0.21107 0.93122 1.00000
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