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Hf4Hg

Alexandria ALEX

Alex-ID: agm005545366 · 空间群: Imma (#74)

基础信息

化学式
Hf4Hg
Alex-ID
agm005545366
元素数
2
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
216.50
ų
晶胞参数 a
4.7997
Å
晶胞参数 b
6.0875
Å
晶胞参数 c
8.3624
Å
α 角
111.35
°
β 角
106.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4Hg
Hf
8.00 · 80.0%
Hg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2131
eV/atom
形成能
0.1512
eV/atom
校正后总能量
-78.8375
eV
原始总能量
-78.8375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
13.6129
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_112_spg74

分解产物

Hf2Hg Hf

计算时间

2023-05-28 23:41:51.011455

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: agm005545366).

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 agm005545366
data_agm005545366
_cell_length_a     4.79974
_cell_length_b     6.08753
_cell_length_c     8.36235
_cell_angle_alpha  111.34509
_cell_angle_beta   106.67756
_cell_angle_gamma  90.00000
_cell_volume       216.50380
_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 0.10533 0.35533 0.21067 1.00000
  Hf2 Hf 0.89467 0.64467 0.78933 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Hf5 Hf 0.69685 0.20128 0.39370 1.00000
  Hf6 Hf 0.30315 0.79872 0.60630 1.00000
  Hf7 Hf 0.30315 0.30758 0.60630 1.00000
  Hf8 Hf 0.69685 0.69242 0.39370 1.00000
  Hg1 Hg 0.89525 0.14525 0.79049 1.00000
  Hg2 Hg 0.10475 0.85475 0.20951 1.00000
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