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Tl2In12Pb5

Alexandria ALEX

Alex-ID: agm005644939 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl2In12Pb5
Alex-ID
agm005644939
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
553.13
ų
晶胞参数 a
9.6506
Å
晶胞参数 b
9.6506
Å
晶胞参数 c
6.4238
Å
α 角
83.60
°
β 角
83.60
°
γ 角
68.92
°

组成

元素组成（原子分数）
组成信息
化学式
Tl2In12Pb5
Tl
2.00 · 10.5%
In
12.00 · 63.2%
Pb
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0612
eV/atom
形成能
0.0553
eV/atom
校正后总能量
-55.4598
eV
原始总能量
-55.4598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
8.2822
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_43_spg12

分解产物

Tl2Pb7 In TlPb

计算时间

2023-06-28 16:13:26.013586

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: agm005644939).

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 agm005644939
data_agm005644939
_cell_length_a     9.65056
_cell_length_b     9.65056
_cell_length_c     6.42385
_cell_angle_alpha  83.59745
_cell_angle_beta   83.59745
_cell_angle_gamma  68.92494
_cell_volume       553.12693
_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 0.73631 0.26369 0.00000 1.00000
  Tl2 Tl 0.26369 0.73631 0.00000 1.00000
  In1 In 0.10608 0.10608 0.98825 1.00000
  In2 In 0.43938 0.96492 0.80016 1.00000
  In3 In 0.96492 0.43938 0.80016 1.00000
  In4 In 0.36243 0.84066 0.40823 1.00000
  In5 In 0.84066 0.36243 0.40823 1.00000
  In6 In 0.55647 0.55647 0.69392 1.00000
  In7 In 0.44353 0.44353 0.30608 1.00000
  In8 In 0.63757 0.15934 0.59177 1.00000
  In9 In 0.15934 0.63757 0.59177 1.00000
  In10 In 0.56062 0.03508 0.19984 1.00000
  In11 In 0.03508 0.56062 0.19984 1.00000
  In12 In 0.89392 0.89392 0.01175 1.00000
  Pb1 Pb 0.77775 0.77775 0.57272 1.00000
  Pb2 Pb 0.66849 0.66849 0.10838 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.33151 0.33151 0.89162 1.00000
  Pb5 Pb 0.22225 0.22225 0.42728 1.00000
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