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Hf4ZnCo

Alexandria ALEX

Alex-ID: agm069470795 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Hf4ZnCo
Alex-ID
agm069470795
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
456.60
ų
晶胞参数 a
8.6434
Å
晶胞参数 b
8.6434
Å
晶胞参数 c
8.6434
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
Hf4ZnCo
Hf
16.00 · 66.7%
Zn
4.00 · 16.7%
Co
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-0.2196
eV/atom
校正后总能量
-198.1339
eV
原始总能量
-198.1339
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0478
eV
费米能级态密度
29.5386
总磁矩
0.0014
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Hf7ZnCo2 Hf11Zn9Co4 Hf2Zn

计算时间

2025-01-01 02:59:24

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: agm069470795).

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 agm069470795
data_agm069470795
_cell_length_a     8.64339
_cell_length_b     8.64339
_cell_length_c     8.64339
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       456.60218
_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 0.35275 0.94175 0.35275 1.00000
  Hf2 Hf 0.94175 0.35275 0.35275 1.00000
  Hf3 Hf 0.35275 0.35275 0.35275 1.00000
  Hf4 Hf 0.35275 0.35275 0.94175 1.00000
  Hf5 Hf 0.19023 0.80977 0.80977 1.00000
  Hf6 Hf 0.80977 0.19023 0.19023 1.00000
  Hf7 Hf 0.19023 0.80977 0.19023 1.00000
  Hf8 Hf 0.80977 0.19023 0.80977 1.00000
  Hf9 Hf 0.80977 0.80977 0.19023 1.00000
  Hf10 Hf 0.19023 0.19023 0.80977 1.00000
  Hf11 Hf 0.56397 0.93603 0.93603 1.00000
  Hf12 Hf 0.93603 0.56397 0.56397 1.00000
  Hf13 Hf 0.56397 0.93603 0.56397 1.00000
  Hf14 Hf 0.93603 0.56397 0.93603 1.00000
  Hf15 Hf 0.93603 0.93603 0.56397 1.00000
  Hf16 Hf 0.56397 0.56397 0.93603 1.00000
  Zn1 Zn 0.58183 0.25451 0.58183 1.00000
  Zn2 Zn 0.25451 0.58183 0.58183 1.00000
  Zn3 Zn 0.58183 0.58183 0.58183 1.00000
  Zn4 Zn 0.58183 0.58183 0.25451 1.00000
  Co1 Co 0.14301 0.57098 0.14301 1.00000
  Co2 Co 0.57098 0.14301 0.14301 1.00000
  Co3 Co 0.14301 0.14301 0.14301 1.00000
  Co4 Co 0.14301 0.14301 0.57098 1.00000
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