导航

HEAS Data Platform · 材料科学计算数据库

Hf4Cr

Alexandria ALEX

Alex-ID: agm005232913 · 空间群: Fd-3m (#227)

基础信息

化学式
Hf4Cr
Alex-ID
agm005232913
元素数
2
位点数
10
空间群
Fd-3m (#227)
晶系
cubic
体积
223.51
ų
晶胞参数 a
6.8119
Å
晶胞参数 b
6.8119
Å
晶胞参数 c
6.8119
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
Hf4Cr
Hf
8.00 · 80.0%
Cr
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.9350
eV/atom
形成能
0.8988
eV/atom
校正后总能量
-89.8864
eV
原始总能量
-89.8864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0135
eV
费米能级态密度
17.0761
总磁矩
0.0076
μB

其他信息

原型 ID

AB4_5_spg88

分解产物

HfCr2 Hf

计算时间

2024-10-04 08:14:29

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: agm005232913).

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 agm005232913
data_agm005232913
_cell_length_a     6.81190
_cell_length_b     6.81190
_cell_length_c     6.81190
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       223.50622
_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 0.60879 0.60879 0.60879 1.00000
  Hf2 Hf 0.17363 0.60879 0.60879 1.00000
  Hf3 Hf 0.60879 0.17363 0.60879 1.00000
  Hf4 Hf 0.57637 0.14121 0.14121 1.00000
  Hf5 Hf 0.14121 0.14121 0.14121 1.00000
  Hf6 Hf 0.60879 0.60879 0.17363 1.00000
  Hf7 Hf 0.14121 0.57637 0.14121 1.00000
  Hf8 Hf 0.14121 0.14121 0.57637 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.75000 1.00000
获取直接链接