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HoTeCl

Alexandria ALEX

Alex-ID: agm005657889 · 空间群: I-4m2 (#119)

基础信息

化学式
HoTeCl
Alex-ID
agm005657889
元素数
3
位点数
6
空间群
I-4m2 (#119)
晶系
tetragonal
体积
189.27
ų
晶胞参数 a
4.1098
Å
晶胞参数 b
4.1098
Å
晶胞参数 c
11.5763
Å
α 角
100.22
°
β 角
100.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoTeCl
Ho
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1336
eV/atom
形成能
-1.8605
eV/atom
校正后总能量
-29.1111
eV
原始总能量
-29.1111
eV

电子结构

间接带隙
0.4787
eV
直接带隙
0.4806
eV
费米能级态密度
0.0157
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_830_spg1

分解产物

Ho2Te3 HoCl3

计算时间

2023-06-17 05:04:56.466865

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: agm005657889).

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 agm005657889
data_agm005657889
_cell_length_a     4.10984
_cell_length_b     4.10984
_cell_length_c     11.57626
_cell_angle_alpha  100.22485
_cell_angle_beta   100.22485
_cell_angle_gamma  90.00000
_cell_volume       189.27078
_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 0.59830 0.09830 0.19660 1.00000
  Ho2 Ho 0.90170 0.40170 0.80340 1.00000
  Te1 Te 0.04826 0.54826 0.09651 1.00000
  Te2 Te 0.45174 0.95174 0.90349 1.00000
  Cl1 Cl 0.67902 0.67902 0.35803 1.00000
  Cl2 Cl 0.32098 0.32098 0.64197 1.00000
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