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Ho5ThSe6

Alexandria ALEX

Alex-ID: agm006123724 · 空间群: C2/m (#12)

基础信息

化学式
Ho5ThSe6
Alex-ID
agm006123724
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
288.75
ų
晶胞参数 a
7.0945
Å
晶胞参数 b
7.0945
Å
晶胞参数 c
7.0708
Å
α 角
99.73
°
β 角
99.73
°
γ 角
120.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5ThSe6
Se
6.00 · 50.0%
Ho
5.00 · 41.7%
Th
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-1.6752
eV/atom
校正后总能量
-71.3607
eV
原始总能量
-71.3607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0758
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_78_spg12

分解产物

Ho4ThSe5 HoSe

计算时间

2023-09-07 07:52:09.582431

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: agm006123724).

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 agm006123724
data_agm006123724
_cell_length_a     7.09451
_cell_length_b     7.09452
_cell_length_c     7.07078
_cell_angle_alpha  99.72935
_cell_angle_beta   99.72935
_cell_angle_gamma  120.37644
_cell_volume       288.74908
_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
  Se1 Se 0.42805 0.08504 0.25608 1.00000
  Se2 Se 0.91496 0.57195 0.74392 1.00000
  Se3 Se 0.25825 0.25825 0.74678 1.00000
  Se4 Se 0.74175 0.74175 0.25322 1.00000
  Se5 Se 0.08504 0.42805 0.25608 1.00000
  Se6 Se 0.57195 0.91496 0.74392 1.00000
  Ho1 Ho 0.83730 0.16270 0.50000 1.00000
  Ho2 Ho 0.66641 0.33359 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.33359 0.66641 1.00000 1.00000
  Ho5 Ho 0.16270 0.83730 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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