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Ho6TlSi2

Alexandria ALEX

Alex-ID: agm005695959 · 空间群: Immm (#71)

基础信息

化学式
Ho6TlSi2
Alex-ID
agm005695959
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
467.64
ų
晶胞参数 a
8.4801
Å
晶胞参数 b
8.4801
Å
晶胞参数 c
8.4801
Å
α 角
112.22
°
β 角
110.84
°
γ 角
105.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6TlSi2
Ho
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0073
eV/atom
形成能
-0.5050
eV/atom
校正后总能量
-90.4567
eV
原始总能量
-90.4567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
14.6716
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_160_spg71

分解产物

Ho5TlSi2 Ho

计算时间

2023-07-12 22:45:19.882941

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: agm005695959).

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 agm005695959
data_agm005695959
_cell_length_a     8.48011
_cell_length_b     8.48011
_cell_length_c     8.48011
_cell_angle_alpha  112.21651
_cell_angle_beta   110.83583
_cell_angle_gamma  105.43833
_cell_volume       467.64037
_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 0.18510 0.72227 0.90737 1.00000
  Ho2 Ho 0.81490 0.27773 0.09263 1.00000
  Ho3 Ho 0.18510 0.27773 0.46283 1.00000
  Ho4 Ho 0.81490 0.72227 0.53717 1.00000
  Ho5 Ho 0.96477 0.75948 0.20529 1.00000
  Ho6 Ho 0.03523 0.24052 0.79471 1.00000
  Ho7 Ho 0.55419 0.75948 0.79471 1.00000
  Ho8 Ho 0.44581 0.24052 0.20529 1.00000
  Ho9 Ho 0.67934 0.38256 0.70322 1.00000
  Ho10 Ho 0.32066 0.61744 0.29678 1.00000
  Ho11 Ho 0.67934 0.97612 0.29678 1.00000
  Ho12 Ho 0.32066 0.02388 0.70322 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.88370 0.38370 0.50000 1.00000
  Si2 Si 0.11630 0.61630 0.50000 1.00000
  Si3 Si 0.36895 0.00000 0.36895 1.00000
  Si4 Si 0.63105 0.00000 0.63105 1.00000
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