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Cs2HfTe6

Alexandria ALEX

Alex-ID: agm005709151 · 空间群: C2/m (#12)

基础信息

化学式
Cs2HfTe6
Alex-ID
agm005709151
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
400.65
ų
晶胞参数 a
5.1314
Å
晶胞参数 b
9.4427
Å
晶胞参数 c
9.4427
Å
α 角
61.65
°
β 角
85.08
°
γ 角
85.08
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2HfTe6
Cs
2.00 · 22.2%
Hf
1.00 · 11.1%
Te
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1515
eV/atom
形成能
-0.5927
eV/atom
校正后总能量
-35.8503
eV
原始总能量
-35.8503
eV

电子结构

间接带隙
0.1376
eV
直接带隙
0.2714
eV
费米能级态密度
2.0840
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2292_spg12

分解产物

Cs2Te3 Cs2Te5 Cs4Hf3Te14

计算时间

2023-07-09 19:06:04.049913

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: agm005709151).

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 agm005709151
data_agm005709151
_cell_length_a     5.13135
_cell_length_b     9.44265
_cell_length_c     9.44265
_cell_angle_alpha  61.65079
_cell_angle_beta   85.07940
_cell_angle_gamma  85.07939
_cell_volume       400.64503
_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
  Cs1 Cs 0.52765 0.70659 0.70659 1.00000
  Cs2 Cs 0.47235 0.29341 0.29341 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.06138 0.33088 0.93217 1.00000
  Te2 Te 0.93862 0.06783 0.66912 1.00000
  Te3 Te 0.93862 0.66912 0.06783 1.00000
  Te4 Te 0.50000 0.17810 0.82190 1.00000
  Te5 Te 0.06138 0.93217 0.33088 1.00000
  Te6 Te 0.50000 0.82190 0.17810 1.00000
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