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Tl2Hg3Pb8

Alexandria ALEX

Alex-ID: agm005643549 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Tl2Hg3Pb8
Alex-ID
agm005643549
元素数
3
位点数
13
空间群
P2/m (#10)
晶系
monoclinic
体积
396.00
ų
晶胞参数 a
3.4237
Å
晶胞参数 b
11.8491
Å
晶胞参数 c
11.1317
Å
α 角
118.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tl2Hg3Pb8
Tl
2.00 · 15.4%
Hg
3.00 · 23.1%
Pb
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0669
eV/atom
形成能
0.0563
eV/atom
校正后总能量
-34.7508
eV
原始总能量
-34.7508
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0697
eV
费米能级态密度
5.6364
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_285_spg10

分解产物

TlPb5 Tl2Pb7 Hg

计算时间

2023-06-15 20:53:09.802167

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: agm005643549).

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 agm005643549
data_agm005643549
_cell_length_a     3.42372
_cell_length_b     11.84914
_cell_length_c     11.13175
_cell_angle_alpha  118.73032
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00002
_cell_volume       395.99958
_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 0.49999 0.38002 0.53484 1.00000
  Tl2 Tl 0.50001 0.61998 0.46516 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.22279 0.92123 1.00000
  Hg3 Hg 1.00000 0.77721 0.07877 1.00000
  Pb1 Pb 0.00000 0.54147 0.16376 1.00000
  Pb2 Pb 1.00000 0.45853 0.83624 1.00000
  Pb3 Pb 0.99999 0.08284 0.31620 1.00000
  Pb4 Pb 0.00001 0.91716 0.68380 1.00000
  Pb5 Pb 0.50000 0.70714 0.79867 1.00000
  Pb6 Pb 0.50000 0.15404 0.63467 1.00000
  Pb7 Pb 0.50000 0.84596 0.36533 1.00000
  Pb8 Pb 0.50000 0.29286 0.20133 1.00000
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