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Ho3TiSe6

Alexandria ALEX

Alex-ID: agm003570710 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ho3TiSe6
Alex-ID
agm003570710
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
543.94
ų
晶胞参数 a
8.1638
Å
晶胞参数 b
8.1638
Å
晶胞参数 c
8.1638
Å
α 角
90.79
°
β 角
90.79
°
γ 角
90.79
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3TiSe6
Ho
6.00 · 30.0%
Ti
2.00 · 10.0%
Se
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0996
eV/atom
形成能
-1.6101
eV/atom
校正后总能量
-117.3496
eV
原始总能量
-117.3496
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
11.8868
总磁矩
2.0007
μB

其他信息

原型 ID

AB3C6_430_spg148

分解产物

Ho2Se3 TiSe2 Ti3Se4

计算时间

2022-04-02 16:57:58.251257

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: agm003570710).

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 agm003570710
data_agm003570710
_cell_length_a     8.16380
_cell_length_b     8.16380
_cell_length_c     8.16380
_cell_angle_alpha  90.78584
_cell_angle_beta   90.78584
_cell_angle_gamma  90.78584
_cell_volume       543.94291
_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 0.42634 0.91852 0.75463 1.00000
  Ho2 Ho 0.91852 0.75463 0.42634 1.00000
  Ho3 Ho 0.24537 0.57366 0.08148 1.00000
  Ho4 Ho 0.75463 0.42634 0.91852 1.00000
  Ho5 Ho 0.08148 0.24537 0.57366 1.00000
  Ho6 Ho 0.57366 0.08148 0.24537 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.30291 0.92142 0.08626 1.00000
  Se2 Se 0.07858 0.91374 0.69709 1.00000
  Se3 Se 0.58067 0.80593 0.45526 1.00000
  Se4 Se 0.91374 0.69709 0.07858 1.00000
  Se5 Se 0.45526 0.58067 0.80593 1.00000
  Se6 Se 0.19407 0.54474 0.41933 1.00000
  Se7 Se 0.80593 0.45526 0.58067 1.00000
  Se8 Se 0.54474 0.41933 0.19407 1.00000
  Se9 Se 0.08626 0.30291 0.92142 1.00000
  Se10 Se 0.41933 0.19407 0.54474 1.00000
  Se11 Se 0.92142 0.08626 0.30291 1.00000
  Se12 Se 0.69709 0.07858 0.91374 1.00000
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