Hf6Hg2S

Alexandria ALEX

Alex-ID: agm003494271 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Hf6Hg2S

Alex-ID

agm003494271

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

383.83

Å³

晶胞参数 a

5.9203

晶胞参数 b

6.7098

晶胞参数 c

9.6648

α 角

90.00

β 角

91.26

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6Hg2S

12.00 · 66.7%

4.00 · 22.2%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.1488

eV/atom

形成能

-0.3379

eV/atom

校正后总能量

-135.2216

原始总能量

-133.8947

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

16.5677

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_647_spg14

分解产物

Hf2S Hf2Hg

计算时间

2022-03-11 00:26:07.253580

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: agm003494271).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003494271
data_agm003494271
_cell_length_a     5.92030
_cell_length_b     6.70982
_cell_length_c     9.66479
_cell_angle_alpha  90.00000
_cell_angle_beta   91.25844
_cell_angle_gamma  90.00000
_cell_volume       383.83286
_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 0.87874 0.98724 0.24241 1.00000
  Hf2 Hf 0.83491 0.66028 0.53247 1.00000
  Hf3 Hf 0.85237 0.72134 0.97014 1.00000
  Hf4 Hf 0.64763 0.22134 0.52986 1.00000
  Hf5 Hf 0.66509 0.16028 0.96753 1.00000
  Hf6 Hf 0.62126 0.48724 0.25759 1.00000
  Hf7 Hf 0.12126 0.01276 0.75759 1.00000
  Hf8 Hf 0.16509 0.33972 0.46753 1.00000
  Hf9 Hf 0.14763 0.27866 0.02986 1.00000
  Hf10 Hf 0.35237 0.77866 0.47014 1.00000
  Hf11 Hf 0.33491 0.83972 0.03247 1.00000
  Hf12 Hf 0.37874 0.51276 0.74241 1.00000
  Hg1 Hg 0.90259 0.40038 0.76228 1.00000
  Hg2 Hg 0.59741 0.90038 0.73772 1.00000
  Hg3 Hg 0.40259 0.09962 0.26228 1.00000
  Hg4 Hg 0.09741 0.59962 0.23772 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000

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