Tm8HgBi2

Alexandria ALEX

Alex-ID: agm003534026 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tm8HgBi2

Alex-ID

agm003534026

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

315.53

Å³

晶胞参数 a

5.0968

晶胞参数 b

6.9045

晶胞参数 c

9.3336

α 角

87.07

β 角

105.85

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm8HgBi2

8.00 · 72.7%

1.00 · 9.1%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0914

eV/atom

形成能

-0.3051

eV/atom

校正后总能量

-47.2513

原始总能量

-47.2513

电子结构

间接带隙

0.0000

直接带隙

0.0309

费米能级态密度

12.2924

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C8_296_spg12

分解产物

Tm5Bi3 Tm2Hg Tm

计算时间

2022-03-18 11:35:35.025463

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: agm003534026).

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

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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 agm003534026
data_agm003534026
_cell_length_a     5.09684
_cell_length_b     6.90452
_cell_length_c     9.33362
_cell_angle_alpha  87.06698
_cell_angle_beta   105.84505
_cell_angle_gamma  90.00000
_cell_volume       315.53410
_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
  Tm1 Tm 0.40922 0.44000 0.81844 1.00000
  Tm2 Tm 0.66180 0.09610 0.32360 1.00000
  Tm3 Tm 0.78746 0.62018 0.57492 1.00000
  Tm4 Tm 0.03114 0.25386 0.06227 1.00000
  Tm5 Tm 0.21254 0.37982 0.42508 1.00000
  Tm6 Tm 0.33820 0.90390 0.67640 1.00000
  Tm7 Tm 0.59078 0.56000 0.18156 1.00000
  Tm8 Tm 0.96886 0.74614 0.93773 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83934 0.17164 0.67869 1.00000
  Bi2 Bi 0.16066 0.82836 0.32131 1.00000

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