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K2Te2H5

Alexandria ALEX

Alex-ID: agm007016598 · 空间群: P-1 (#2)

基础信息

化学式
K2Te2H5
Alex-ID
agm007016598
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
171.24
ų
晶胞参数 a
5.2841
Å
晶胞参数 b
5.2453
Å
晶胞参数 c
6.2406
Å
α 角
89.38
°
β 角
97.82
°
γ 角
88.05
°

组成

元素组成(原子分数)
组成信息
化学式
K2Te2H5
K
2.00 · 22.2%
Te
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.4992
eV/atom
形成能
0.0949
eV/atom
校正后总能量
-23.8328
eV
原始总能量
-23.8328
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
0.7686
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_214_spg12

分解产物

KTeH KTeH3

计算时间

2024-01-27 17:57:42.533888

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: agm007016598).

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 agm007016598
data_agm007016598
_cell_length_a     5.28406
_cell_length_b     5.24532
_cell_length_c     6.24057
_cell_angle_alpha  89.38281
_cell_angle_beta   97.81886
_cell_angle_gamma  88.05450
_cell_volume       171.24002
_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
  K1 K 0.52252 0.26673 0.74324 1.00000
  K2 K 0.47748 0.73327 0.25676 1.00000
  Te1 Te 0.98094 0.24102 0.24042 1.00000
  Te2 Te 0.01906 0.75898 0.75958 1.00000
  H1 H 0.94918 0.92916 0.33923 1.00000
  H2 H 0.05082 0.07084 0.66077 1.00000
  H3 H 0.51219 0.77194 0.75807 1.00000
  H4 H 0.48781 0.22806 0.24193 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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