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Hf6CuO2

Alexandria ALEX

Alex-ID: agm003495877 · 空间群: R3 (#146)

基础信息

化学式
Hf6CuO2
Alex-ID
agm003495877
元素数
3
位点数
9
空间群
R3 (#146)
晶系
trigonal
体积
184.62
ų
晶胞参数 a
5.6912
Å
晶胞参数 b
5.6912
Å
晶胞参数 c
7.3565
Å
α 角
67.24
°
β 角
67.24
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6CuO2
Hf
6.00 · 66.7%
Cu
1.00 · 11.1%
O
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4005
eV/atom
形成能
-1.0080
eV/atom
校正后总能量
-82.8692
eV
原始总能量
-81.4646
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
6.7438
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_927_spg146

分解产物

Hf3O Hf2Cu HfO2

计算时间

2022-03-10 09:30:16.527848

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: agm003495877).

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 agm003495877
data_agm003495877
_cell_length_a     5.69116
_cell_length_b     5.69116
_cell_length_c     7.35646
_cell_angle_alpha  67.24361
_cell_angle_beta   67.24361
_cell_angle_gamma  60.00000
_cell_volume       184.62167
_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 0.76591 0.44158 0.69135 1.00000
  Hf2 Hf 0.10116 0.76591 0.69135 1.00000
  Hf3 Hf 0.44158 0.10116 0.69135 1.00000
  Hf4 Hf 0.23972 0.55574 0.31038 1.00000
  Hf5 Hf 0.89416 0.23972 0.31038 1.00000
  Hf6 Hf 0.55574 0.89416 0.31038 1.00000
  Cu1 Cu 0.33254 0.33254 0.00237 1.00000
  O1 O 0.73217 0.73217 0.80350 1.00000
  O2 O 0.60270 0.60270 0.19191 1.00000
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