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Tl2H5Pb2

Alexandria ALEX

Alex-ID: agm007371145 · 空间群: P-1 (#2)

基础信息

化学式
Tl2H5Pb2
Alex-ID
agm007371145
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
166.70
ų
晶胞参数 a
4.7795
Å
晶胞参数 b
5.7862
Å
晶胞参数 c
6.7055
Å
α 角
106.63
°
β 角
109.47
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2H5Pb2
Tl
2.00 · 22.2%
H
5.00 · 55.6%
Pb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3109
eV/atom
形成能
0.2665
eV/atom
校正后总能量
-25.9492
eV
原始总能量
-25.9492
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
1.8332
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_238_spg12

分解产物

TlH3 Tl2Pb7 H6Pb

计算时间

2025-04-29 17:14:51

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: agm007371145).

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 agm007371145
data_agm007371145
_cell_length_a     4.77947
_cell_length_b     5.78622
_cell_length_c     6.70555
_cell_angle_alpha  106.63342
_cell_angle_beta   109.46512
_cell_angle_gamma  89.67407
_cell_volume       166.69913
_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 0.14794 0.43798 0.78236 1.00000
  Tl2 Tl 0.85192 0.56175 0.21778 1.00000
  H1 H 0.73888 0.16280 0.64866 1.00000
  H2 H 0.25963 0.83711 0.35094 1.00000
  H3 H 0.80707 0.67882 0.57103 1.00000
  H4 H 0.19280 0.32129 0.42864 1.00000
  H5 H 0.00079 0.00040 0.99956 1.00000
  Pb1 Pb 0.40730 0.09770 0.25050 1.00000
  Pb2 Pb 0.59367 0.90214 0.75053 1.00000
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