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Hf3Co5

Alexandria ALEX

Alex-ID: agm101080696 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Hf3Co5
Alex-ID
agm101080696
元素数
2
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
230.53
ų
晶胞参数 a
4.7550
Å
晶胞参数 b
4.7550
Å
晶胞参数 c
11.7734
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3Co5
Hf
6.00 · 37.5%
Co
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1035
eV/atom
形成能
-0.2722
eV/atom
校正后总能量
-135.3136
eV
原始总能量
-135.3136
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
18.4576
总磁矩
4.7611
μB

其他信息

原型 ID

A3B5_83_spg194

分解产物

HfCo2 HfCo

计算时间

2025-04-06 12:44:54

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: agm101080696).

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 agm101080696
data_agm101080696
_cell_length_a     4.75497
_cell_length_b     4.75497
_cell_length_c     11.77336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.52926
_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 0.66667 0.33333 0.37047 1.00000
  Hf2 Hf 0.33333 0.66667 0.87047 1.00000
  Hf3 Hf 0.33333 0.66667 0.62953 1.00000
  Hf4 Hf 0.66667 0.33333 0.12953 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.92172 1.00000
  Co2 Co 0.33333 0.66667 0.42172 1.00000
  Co3 Co 0.33333 0.66667 0.07828 1.00000
  Co4 Co 0.66667 0.33333 0.57828 1.00000
  Co5 Co 0.83625 0.16375 0.75000 1.00000
  Co6 Co 0.32750 0.16375 0.75000 1.00000
  Co7 Co 0.83625 0.67250 0.75000 1.00000
  Co8 Co 0.16375 0.83625 0.25000 1.00000
  Co9 Co 0.67250 0.83625 0.25000 1.00000
  Co10 Co 0.16375 0.32750 0.25000 1.00000
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