导航

HEAS Data Platform · 材料科学计算数据库

Tl2Te2H5

Alexandria ALEX

Alex-ID: agm007133072 · 空间群: Imma (#74)

基础信息

化学式
Tl2Te2H5
Alex-ID
agm007133072
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
341.71
ų
晶胞参数 a
11.6758
Å
晶胞参数 b
11.6758
Å
晶胞参数 c
11.6758
Å
α 角
155.63
°
β 角
148.58
°
γ 角
40.15
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Te2H5
Tl
4.00 · 22.2%
Te
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4079
eV/atom
形成能
0.2689
eV/atom
校正后总能量
-49.5887
eV
原始总能量
-49.5887
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
1.4158
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1_spg46

分解产物

Tl(TeH4)2 TeH2 Tl2Te

计算时间

2024-01-27 22:16:44.467987

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: agm007133072).

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 agm007133072
data_agm007133072
_cell_length_a     11.67582
_cell_length_b     11.67582
_cell_length_c     11.67582
_cell_angle_alpha  155.63106
_cell_angle_beta   148.58290
_cell_angle_gamma  40.15500
_cell_volume       341.71035
_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
  Tl1 Tl 0.12922 0.62152 0.50770 1.00000
  Tl2 Tl 0.87078 0.37848 0.49230 1.00000
  Tl3 Tl 0.61382 0.12152 0.49230 1.00000
  Tl4 Tl 0.38618 0.87848 0.50770 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.26108 0.25000 0.01108 1.00000
  Te4 Te 0.73892 0.75000 0.98892 1.00000
  H1 H 0.74405 0.74405 0.50000 1.00000
  H2 H 0.25595 0.75595 0.00000 1.00000
  H3 H 0.74405 0.24405 0.00000 1.00000
  H4 H 0.25595 0.25595 0.50000 1.00000
  H5 H 0.24416 0.16155 0.08261 1.00000
  H6 H 0.75584 0.83845 0.91739 1.00000
  H7 H 0.57894 0.66155 0.91739 1.00000
  H8 H 0.42106 0.33845 0.08261 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
获取直接链接