Tl17InPb11

Alexandria ALEX

Alex-ID: agm005587429 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Tl17InPb11

Alex-ID

agm005587429

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

923.86

Å³

晶胞参数 a

10.6474

晶胞参数 b

10.6474

晶胞参数 c

10.5700

α 角

109.36

β 角

109.36

γ 角

109.56

组成

元素组成（原子分数）

组成信息

化学式

Tl17InPb11

17.00 · 58.6%

1.00 · 3.4%

11.00 · 37.9%

能量与稳定性

凸包上方能量

0.0201

eV/atom

形成能

0.0042

eV/atom

校正后总能量

-83.6671

原始总能量

-83.6671

电子结构

间接带隙

0.0000

直接带隙

0.0140

费米能级态密度

13.5444

总磁矩

0.0000

μB

其他信息

原型 ID

AB11C17_2_spg8

分解产物

Tl6In TlPb

计算时间

2023-06-09 03:32:59.711011

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: agm005587429).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005587429
data_agm005587429
_cell_length_a     10.64741
_cell_length_b     10.64741
_cell_length_c     10.57002
_cell_angle_alpha  109.36337
_cell_angle_beta   109.36337
_cell_angle_gamma  109.56276
_cell_volume       923.85707
_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 0.99852 0.99852 0.35302 1.00000
  Tl2 Tl 0.68402 0.68402 0.28131 1.00000
  Tl3 Tl 0.65162 0.65162 0.65001 1.00000
  Tl4 Tl 0.40594 0.40594 0.71751 1.00000
  Tl5 Tl 0.99968 0.99968 0.00200 1.00000
  Tl6 Tl 0.31209 0.59234 0.00088 1.00000
  Tl7 Tl 0.40722 0.71663 0.40394 1.00000
  Tl8 Tl 0.00048 0.31176 0.59242 1.00000
  Tl9 Tl 0.00008 0.35083 0.99963 1.00000
  Tl10 Tl 0.28032 0.68650 0.68760 1.00000
  Tl11 Tl 0.59201 0.00013 0.31296 1.00000
  Tl12 Tl 0.00013 0.59201 0.31296 1.00000
  Tl13 Tl 0.68650 0.28032 0.68760 1.00000
  Tl14 Tl 0.35083 0.00008 0.99963 1.00000
  Tl15 Tl 0.31176 0.00048 0.59242 1.00000
  Tl16 Tl 0.71663 0.40722 0.40394 1.00000
  Tl17 Tl 0.59234 0.31209 0.00088 1.00000
  In1 In 0.37828 0.37828 0.18689 1.00000
  Pb1 Pb 0.19502 0.19502 0.82434 1.00000
  Pb2 Pb 0.62577 0.80999 0.00068 1.00000
  Pb3 Pb 0.18535 0.37416 0.37053 1.00000
  Pb4 Pb 0.81197 0.00156 0.62572 1.00000
  Pb5 Pb 0.62330 0.99853 0.80692 1.00000
  Pb6 Pb 0.81594 0.18996 0.19118 1.00000
  Pb7 Pb 0.18996 0.81594 0.19118 1.00000
  Pb8 Pb 0.99853 0.62330 0.80692 1.00000
  Pb9 Pb 0.00156 0.81197 0.62572 1.00000
  Pb10 Pb 0.37416 0.18535 0.37053 1.00000
  Pb11 Pb 0.80999 0.62577 0.00068 1.00000

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