导航

HEAS Data Platform · 材料科学计算数据库

Hf6Co2Tc

Alexandria ALEX

Alex-ID: agm005758382 · 空间群: Immm (#71)

基础信息

化学式
Hf6Co2Tc
Alex-ID
agm005758382
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
333.59
ų
晶胞参数 a
7.5698
Å
晶胞参数 b
7.5698
Å
晶胞参数 c
7.5698
Å
α 角
110.73
°
β 角
110.28
°
γ 角
107.42
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6Co2Tc
Hf
12.00 · 66.7%
Co
4.00 · 22.2%
Tc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.3018
eV/atom
校正后总能量
-174.1010
eV
原始总能量
-174.1009
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
15.5885
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Hf2Co Hf4Tc Hf2CoTc

计算时间

2023-07-14 09:58:39.115225

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: agm005758382).

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 agm005758382
data_agm005758382
_cell_length_a     7.56981
_cell_length_b     7.56981
_cell_length_c     7.56981
_cell_angle_alpha  110.72715
_cell_angle_beta   110.28173
_cell_angle_gamma  107.42429
_cell_volume       333.58915
_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 0.18279 0.70952 0.89232 1.00000
  Hf2 Hf 0.81721 0.29048 0.10768 1.00000
  Hf3 Hf 0.18279 0.29048 0.47327 1.00000
  Hf4 Hf 0.81721 0.70952 0.52673 1.00000
  Hf5 Hf 0.95855 0.76473 0.19383 1.00000
  Hf6 Hf 0.04145 0.23527 0.80617 1.00000
  Hf7 Hf 0.57090 0.76473 0.80617 1.00000
  Hf8 Hf 0.42910 0.23527 0.19383 1.00000
  Hf9 Hf 0.67173 0.37877 0.70704 1.00000
  Hf10 Hf 0.32827 0.62123 0.29296 1.00000
  Hf11 Hf 0.67173 0.96469 0.29296 1.00000
  Hf12 Hf 0.32827 0.03531 0.70704 1.00000
  Co1 Co 0.86347 0.36347 0.50000 1.00000
  Co2 Co 0.13653 0.63653 0.50000 1.00000
  Co3 Co 0.35077 0.00000 0.35077 1.00000
  Co4 Co 0.64923 0.00000 0.64923 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
获取直接链接