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Hf4Co2Hg5

Alexandria ALEX

Alex-ID: agm005674635 · 空间群: P2/m (#10)

基础信息

化学式
Hf4Co2Hg5
Alex-ID
agm005674635
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
217.96
ų
晶胞参数 a
3.2685
Å
晶胞参数 b
7.4004
Å
晶胞参数 c
9.0365
Å
α 角
94.33
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4Co2Hg5
Hf
4.00 · 36.4%
Co
2.00 · 18.2%
Hg
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0134
eV/atom
形成能
-0.1668
eV/atom
校正后总能量
-57.7010
eV
原始总能量
-57.7010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0338
eV
费米能级态密度
6.6261
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

HfCo Hg Hf2Hg

计算时间

2023-06-21 11:45:53.942438

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: agm005674635).

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 agm005674635
data_agm005674635
_cell_length_a     3.26854
_cell_length_b     7.40038
_cell_length_c     9.03651
_cell_angle_alpha  94.32720
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.95546
_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 0.79924 0.55987 1.00000
  Hf2 Hf 0.50000 0.18084 0.83324 1.00000
  Hf3 Hf 0.50000 0.20076 0.44013 1.00000
  Hf4 Hf 0.50000 0.81916 0.16676 1.00000
  Co1 Co 0.00000 0.07719 0.63362 1.00000
  Co2 Co 0.00000 0.92281 0.36638 1.00000
  Hg1 Hg 0.00000 0.53883 0.33710 1.00000
  Hg2 Hg 0.00000 0.15657 0.13688 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.84343 0.86312 1.00000
  Hg5 Hg 0.00000 0.46117 0.66290 1.00000
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