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Hf6Ga16Co7

Alexandria ALEX

Alex-ID: agm003238317 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Hf6Ga16Co7
Alex-ID
agm003238317
元素数
3
位点数
29
空间群
Fm-3m (#225)
晶系
cubic
体积
434.09
ų
晶胞参数 a
8.4989
Å
晶胞参数 b
8.4989
Å
晶胞参数 c
8.4989
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6Ga16Co7
Hf
6.00 · 20.7%
Ga
16.00 · 55.2%
Co
7.00 · 24.1%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-0.3974
eV/atom
校正后总能量
-169.5822
eV
原始总能量
-169.5822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
26.1978
总磁矩
-0.0002
μB

其他信息

原型 ID

A6B7C16_5_spg225

分解产物

Ga3Co HfGa5Co HfGa2Co

计算时间

2021-12-14 23:30:23.374722

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: agm003238317).

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 agm003238317
data_agm003238317
_cell_length_a     8.49891
_cell_length_b     8.49891
_cell_length_c     8.49891
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       434.08525
_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 0.69643 0.69643 0.30357 1.00000
  Hf2 Hf 0.30357 0.69643 0.30357 1.00000
  Hf3 Hf 0.69643 0.30357 0.30357 1.00000
  Hf4 Hf 0.30357 0.30357 0.69643 1.00000
  Hf5 Hf 0.69643 0.30357 0.69643 1.00000
  Hf6 Hf 0.30357 0.69643 0.69643 1.00000
  Ga1 Ga 0.87890 0.87890 0.36330 1.00000
  Ga2 Ga 0.87890 0.36330 0.87890 1.00000
  Ga3 Ga 0.36330 0.87890 0.87890 1.00000
  Ga4 Ga 0.87890 0.87890 0.87890 1.00000
  Ga5 Ga 0.12110 0.12110 0.63670 1.00000
  Ga6 Ga 0.12110 0.63670 0.12110 1.00000
  Ga7 Ga 0.63670 0.12110 0.12110 1.00000
  Ga8 Ga 0.12110 0.12110 0.12110 1.00000
  Ga9 Ga 0.65880 0.65880 0.02358 1.00000
  Ga10 Ga 0.65880 0.02358 0.65880 1.00000
  Ga11 Ga 0.02358 0.65880 0.65880 1.00000
  Ga12 Ga 0.65880 0.65880 0.65880 1.00000
  Ga13 Ga 0.34120 0.34120 0.97642 1.00000
  Ga14 Ga 0.34120 0.97642 0.34120 1.00000
  Ga15 Ga 0.97642 0.34120 0.34120 1.00000
  Ga16 Ga 0.34120 0.34120 0.34120 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.50000 1.00000
  Co5 Co 0.50000 0.50000 0.00000 1.00000
  Co6 Co 0.00000 0.50000 0.00000 1.00000
  Co7 Co 0.50000 0.00000 0.00000 1.00000
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