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HfCu2

Alexandria ALEX

Alex-ID: agm002145802 · 空间群: Fd-3m (#227)

基础信息

化学式
HfCu2
Alex-ID
agm002145802
元素数
2
位点数
6
空间群
Fd-3m (#227)
晶系
cubic
体积
89.75
ų
晶胞参数 a
5.0256
Å
晶胞参数 b
5.0256
Å
晶胞参数 c
5.0256
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
HfCu2
Hf
2.00 · 33.3%
Cu
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1208
eV/atom
形成能
-0.0121
eV/atom
校正后总能量
-36.6191
eV
原始总能量
-36.6191
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
7.8538
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2_1_spg227

分解产物

Hf3Cu8 Hf7Cu10

计算时间

2018-05-23 11:03:08

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: agm002145802).

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 agm002145802
data_agm002145802
_cell_length_a     5.02555
_cell_length_b     5.02555
_cell_length_c     5.02555
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       89.75049
_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 0.62500 0.12500 0.12500 1.00000
  Hf2 Hf 0.37500 0.87500 0.87500 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
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