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TlHPb2

Alexandria ALEX

Alex-ID: agm005803968 · 空间群: P-1 (#2)

基础信息

化学式
TlHPb2
Alex-ID
agm005803968
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
201.31
ų
晶胞参数 a
3.4768
Å
晶胞参数 b
9.6177
Å
晶胞参数 c
10.1663
Å
α 角
63.02
°
β 角
74.93
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
TlHPb2
Tl
2.00 · 25.0%
H
2.00 · 25.0%
Pb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2078
eV/atom
形成能
0.1787
eV/atom
校正后总能量
-24.6155
eV
原始总能量
-24.6155
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1578
eV
费米能级态密度
2.8054
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8933_spg2

分解产物

TlH3 Tl2Pb7 TlPb

计算时间

2023-07-10 06:23:37.971024

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: agm005803968).

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 agm005803968
data_agm005803968
_cell_length_a     3.47677
_cell_length_b     9.61768
_cell_length_c     10.16628
_cell_angle_alpha  63.01513
_cell_angle_beta   74.93330
_cell_angle_gamma  120.42090
_cell_volume       201.31476
_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 0.35272 0.26165 0.09574 1.00000
  Tl2 Tl 0.64728 0.73835 0.90426 1.00000
  H1 H 0.79020 0.09292 0.03391 1.00000
  H2 H 0.20980 0.90708 0.96609 1.00000
  Pb1 Pb 0.03285 0.26146 0.74675 1.00000
  Pb2 Pb 0.96715 0.73854 0.25325 1.00000
  Pb3 Pb 0.61726 0.23769 0.43297 1.00000
  Pb4 Pb 0.38274 0.76231 0.56703 1.00000
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