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Hf3Zn8Cu3

Alexandria ALEX

Alex-ID: agm005689252 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Hf3Zn8Cu3
Alex-ID
agm005689252
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
217.45
ų
晶胞参数 a
4.2287
Å
晶胞参数 b
7.5579
Å
晶胞参数 c
7.5579
Å
α 角
73.96
°
β 角
73.75
°
γ 角
73.75
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Zn8Cu3
Hf
3.00 · 21.4%
Zn
8.00 · 57.1%
Cu
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
-0.1271
eV/atom
校正后总能量
-54.3450
eV
原始总能量
-54.3450
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
6.9243
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Hf6Zn16Cu7 HfZn3 HfZn2

计算时间

2023-06-29 09:35:41.935979

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: agm005689252).

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 agm005689252
data_agm005689252
_cell_length_a     4.22875
_cell_length_b     7.55793
_cell_length_c     7.55793
_cell_angle_alpha  73.96253
_cell_angle_beta   73.75436
_cell_angle_gamma  73.75436
_cell_volume       217.45303
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.78616 0.21384 0.21384 1.00000
  Hf3 Hf 0.21384 0.78616 0.78616 1.00000
  Zn1 Zn 0.63865 0.07889 0.64380 1.00000
  Zn2 Zn 0.36135 0.92111 0.35620 1.00000
  Zn3 Zn 0.63865 0.64380 0.07889 1.00000
  Zn4 Zn 0.36135 0.35620 0.92111 1.00000
  Zn5 Zn 0.86062 0.77430 0.50446 1.00000
  Zn6 Zn 0.13938 0.22570 0.49554 1.00000
  Zn7 Zn 0.86062 0.50446 0.77430 1.00000
  Zn8 Zn 0.13938 0.49554 0.22570 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 1.00000 0.85023 0.14977 1.00000
  Cu3 Cu 0.00000 0.14977 0.85023 1.00000
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