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Hf6CdGa8

Alexandria ALEX

Alex-ID: agm072175015 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Hf6CdGa8
Alex-ID
agm072175015
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
290.19
ų
晶胞参数 a
7.0503
Å
晶胞参数 b
7.0503
Å
晶胞参数 c
7.0503
Å
α 角
68.07
°
β 角
68.07
°
γ 角
68.07
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6CdGa8
Hf
6.00 · 40.0%
Cd
1.00 · 6.7%
Ga
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1445
eV/atom
形成能
-0.3258
eV/atom
校正后总能量
-89.7658
eV
原始总能量
-89.7658
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
10.0401
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_342_spg2

分解产物

Hf2Ga3 Cd HfGa

计算时间

2024-10-06 05:37:48.555624

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: agm072175015).

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 agm072175015
data_agm072175015
_cell_length_a     7.05035
_cell_length_b     7.05035
_cell_length_c     7.05035
_cell_angle_alpha  68.06521
_cell_angle_beta   68.06521
_cell_angle_gamma  68.06521
_cell_volume       290.18578
_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 0.83420 0.59539 0.35661 1.00000
  Hf2 Hf 0.59539 0.35661 0.83420 1.00000
  Hf3 Hf 0.35661 0.83420 0.59539 1.00000
  Hf4 Hf 0.16580 0.40461 0.64339 1.00000
  Hf5 Hf 0.40461 0.64339 0.16580 1.00000
  Hf6 Hf 0.64339 0.16580 0.40461 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.71886 0.71886 0.71886 1.00000
  Ga2 Ga 0.28114 0.28114 0.28114 1.00000
  Ga3 Ga 0.15489 0.57131 0.95812 1.00000
  Ga4 Ga 0.57131 0.95812 0.15489 1.00000
  Ga5 Ga 0.95812 0.15489 0.57131 1.00000
  Ga6 Ga 0.84511 0.42869 0.04188 1.00000
  Ga7 Ga 0.42869 0.04188 0.84511 1.00000
  Ga8 Ga 0.04188 0.84511 0.42869 1.00000
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