Ho(TlCl2)3

Alexandria ALEX

Alex-ID: agm071129596 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Ho(TlCl2)3

Alex-ID

agm071129596

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,659.48

Å³

晶胞参数 a

11.8392

晶胞参数 b

11.8392

晶胞参数 c

11.8392

α 角

90.00

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

Ho(TlCl2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0915

eV/atom

形成能

-1.8247

eV/atom

校正后总能量

-149.7898

原始总能量

-149.7898

电子结构

间接带隙

3.4336

直接带隙

3.5302

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_2667_spg212

分解产物

Ho(TlCl2)3

计算时间

2024-08-06 01:45:19.750139

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: agm071129596).

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 agm071129596
data_agm071129596
_cell_length_a     11.83925
_cell_length_b     11.83925
_cell_length_c     11.83925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1659.48051
_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
  Ho1 Ho 0.62500 0.62500 0.62500 1.00000
  Ho2 Ho 0.87500 0.37500 0.12500 1.00000
  Ho3 Ho 0.37500 0.12500 0.87500 1.00000
  Ho4 Ho 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.62500 0.87197 0.37803 1.00000
  Tl2 Tl 0.87500 0.12803 0.87803 1.00000
  Tl3 Tl 0.37500 0.37197 0.12197 1.00000
  Tl4 Tl 0.12500 0.62803 0.62197 1.00000
  Tl5 Tl 0.37803 0.62500 0.87197 1.00000
  Tl6 Tl 0.87803 0.87500 0.12803 1.00000
  Tl7 Tl 0.12197 0.37500 0.37197 1.00000
  Tl8 Tl 0.62197 0.12500 0.62803 1.00000
  Tl9 Tl 0.87197 0.37803 0.62500 1.00000
  Tl10 Tl 0.12803 0.87803 0.87500 1.00000
  Tl11 Tl 0.37197 0.12197 0.37500 1.00000
  Tl12 Tl 0.62803 0.62197 0.12500 1.00000
  Cl1 Cl 0.37010 0.90126 0.88146 1.00000
  Cl2 Cl 0.12990 0.09874 0.38146 1.00000
  Cl3 Cl 0.62990 0.40126 0.61854 1.00000
  Cl4 Cl 0.87010 0.59874 0.11854 1.00000
  Cl5 Cl 0.88146 0.37010 0.90126 1.00000
  Cl6 Cl 0.38146 0.12990 0.09874 1.00000
  Cl7 Cl 0.61854 0.62990 0.40126 1.00000
  Cl8 Cl 0.11854 0.87010 0.59874 1.00000
  Cl9 Cl 0.90126 0.88146 0.37010 1.00000
  Cl10 Cl 0.09874 0.38146 0.12990 1.00000
  Cl11 Cl 0.40126 0.61854 0.62990 1.00000
  Cl12 Cl 0.59874 0.11854 0.87010 1.00000
  Cl13 Cl 0.15126 0.12010 0.86854 1.00000
  Cl14 Cl 0.34874 0.87990 0.36854 1.00000
  Cl15 Cl 0.65126 0.37990 0.13146 1.00000
  Cl16 Cl 0.84874 0.62010 0.63146 1.00000
  Cl17 Cl 0.62010 0.63146 0.84874 1.00000
  Cl18 Cl 0.37990 0.13146 0.65126 1.00000
  Cl19 Cl 0.87990 0.36854 0.34874 1.00000
  Cl20 Cl 0.12010 0.86854 0.15126 1.00000
  Cl21 Cl 0.13146 0.65126 0.37990 1.00000
  Cl22 Cl 0.63146 0.84874 0.62010 1.00000
  Cl23 Cl 0.86854 0.15126 0.12010 1.00000
  Cl24 Cl 0.36854 0.34874 0.87990 1.00000

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