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Tl4Te3H4

Alexandria ALEX

Alex-ID: agm005705103 · 空间群: P-1 (#2)

基础信息

化学式
Tl4Te3H4
Alex-ID
agm005705103
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
292.21
ų
晶胞参数 a
5.0396
Å
晶胞参数 b
8.9580
Å
晶胞参数 c
9.3609
Å
α 角
134.03
°
β 角
104.80
°
γ 角
83.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4Te3H4
Tl
4.00 · 36.4%
Te
3.00 · 27.3%
H
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1982
eV/atom
形成能
0.0088
eV/atom
校正后总能量
-31.7527
eV
原始总能量
-31.7527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1254
eV
费米能级态密度
1.1876
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_191_spg2

分解产物

Tl(TeH4)2 TeH2 Tl2Te

计算时间

2023-06-29 21:41:34.061089

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: agm005705103).

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 agm005705103
data_agm005705103
_cell_length_a     5.03965
_cell_length_b     8.95795
_cell_length_c     9.36090
_cell_angle_alpha  134.03228
_cell_angle_beta   104.79521
_cell_angle_gamma  83.89659
_cell_volume       292.20827
_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 0.82921 0.34597 0.52607 1.00000
  Tl2 Tl 0.17079 0.65403 0.47393 1.00000
  Tl3 Tl 0.48663 0.69414 0.96175 1.00000
  Tl4 Tl 0.51337 0.30586 0.03825 1.00000
  Te1 Te 0.78689 0.89291 0.81936 1.00000
  Te2 Te 0.21311 0.10709 0.18064 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  H1 H 0.77046 0.45710 0.31660 1.00000
  H2 H 0.55490 0.02848 0.54978 1.00000
  H3 H 0.22954 0.54290 0.68340 1.00000
  H4 H 0.44510 0.97152 0.45022 1.00000
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