导航

HEAS Data Platform · 材料科学计算数据库

Tl12BiPb7

Alexandria ALEX

Alex-ID: agm005779136 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tl12BiPb7
Alex-ID
agm005779136
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
672.94
ų
晶胞参数 a
6.9042
Å
晶胞参数 b
10.8556
Å
晶胞参数 c
10.8556
Å
α 角
115.63
°
β 角
102.24
°
γ 角
102.24
°

组成

元素组成（原子分数）
组成信息
化学式
Tl12BiPb7
Tl
12.00 · 60.0%
Bi
1.00 · 5.0%
Pb
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.1077
eV/atom
形成能
0.0858
eV/atom
校正后总能量
-56.5178
eV
原始总能量
-56.5178
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
10.0596
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_28_spg148

分解产物

Tl5Bi TlPb

计算时间

2023-07-16 11:35:49.329183

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: agm005779136).

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 agm005779136
data_agm005779136
_cell_length_a     6.90415
_cell_length_b     10.85557
_cell_length_c     10.85557
_cell_angle_alpha  115.63164
_cell_angle_beta   102.23961
_cell_angle_gamma  102.23960
_cell_volume       672.93761
_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 0.25652 0.55564 0.19698 1.00000
  Tl2 Tl 0.94046 0.19698 0.64134 1.00000
  Tl3 Tl 0.60945 0.69226 0.06306 1.00000
  Tl4 Tl 0.45362 0.06306 0.37081 1.00000
  Tl5 Tl 0.29912 0.35866 0.55564 1.00000
  Tl6 Tl 0.08281 0.62919 0.69226 1.00000
  Tl7 Tl 0.91719 0.37081 0.30774 1.00000
  Tl8 Tl 0.70088 0.64134 0.44436 1.00000
  Tl9 Tl 0.54638 0.93694 0.62919 1.00000
  Tl10 Tl 0.39055 0.30774 0.93694 1.00000
  Tl11 Tl 0.05954 0.80302 0.35866 1.00000
  Tl12 Tl 0.74348 0.44436 0.80302 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.14174 0.75033 0.04493 1.00000
  Pb2 Pb 0.90319 0.04493 0.29460 1.00000
  Pb3 Pb 0.60859 0.70540 0.75033 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.39141 0.29460 0.24967 1.00000
  Pb6 Pb 0.09681 0.95507 0.70540 1.00000
  Pb7 Pb 0.85826 0.24967 0.95507 1.00000
获取直接链接