Hf6In5Hg

Alexandria ALEX

Alex-ID: agm006115403 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Hf6In5Hg

Alex-ID

agm006115403

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

258.22

Å³

晶胞参数 a

5.4168

晶胞参数 b

6.2388

晶胞参数 c

7.6410

α 角

90.00

β 角

90.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6In5Hg

6.00 · 50.0%

1.00 · 8.3%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-0.1156

eV/atom

校正后总能量

-75.3171

原始总能量

-75.3171

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5047

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_74_spg10

分解产物

Hf2In Hf2In5 Hg

计算时间

2023-09-17 02:50:00.569439

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: agm006115403).

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 agm006115403
data_agm006115403
_cell_length_a     5.41680
_cell_length_b     6.23884
_cell_length_c     7.64105
_cell_angle_alpha  89.99991
_cell_angle_beta   90.23705
_cell_angle_gamma  90.00000
_cell_volume       258.22336
_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 0.83434 0.75041 0.33322 1.00000
  Hf2 Hf 0.83433 0.24959 0.33322 1.00000
  Hf3 Hf 0.50000 0.25015 1.00000 1.00000
  Hf4 Hf 0.50000 0.74985 0.00000 1.00000
  Hf5 Hf 0.16567 0.75041 0.66678 1.00000
  Hf6 Hf 0.16566 0.24959 0.66678 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66533 0.50000 0.66590 1.00000
  In2 In 0.33404 0.00000 0.33287 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66596 1.00000 0.66713 1.00000
  In5 In 0.33467 0.50000 0.33410 1.00000

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