导航

HEAS Data Platform · 材料科学计算数据库

Ca6Tl4Pb7

Alexandria ALEX

Alex-ID: agm005713435 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Ca6Tl4Pb7
Alex-ID
agm005713435
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
550.92
ų
晶胞参数 a
8.9448
Å
晶胞参数 b
8.9448
Å
晶胞参数 c
8.9448
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ca6Tl4Pb7
Ca
6.00 · 35.3%
Tl
4.00 · 23.5%
Pb
7.00 · 41.2%

能量与稳定性

凸包上方能量
0.1654
eV/atom
形成能
-0.2205
eV/atom
校正后总能量
-51.1839
eV
原始总能量
-51.1838
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
13.3322
总磁矩
0.0000
μB

其他信息

原型 ID

A4B6C7_1_spg229

分解产物

Ca3TlPb2 Ca2TlPb5 CaTl2Pb

计算时间

2023-06-29 23:52:02.237513

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: agm005713435).

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 agm005713435
data_agm005713435
_cell_length_a     8.94478
_cell_length_b     8.94478
_cell_length_c     8.94478
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       550.91802
_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
  Ca1 Ca 0.70578 1.00000 0.70578 1.00000
  Ca2 Ca 0.70578 0.70578 1.00000 1.00000
  Ca3 Ca 0.00000 0.29422 0.29422 1.00000
  Ca4 Ca 0.29422 0.00000 0.29422 1.00000
  Ca5 Ca 0.29422 0.29422 0.00000 1.00000
  Ca6 Ca 1.00000 0.70578 0.70578 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.75000 0.50000 0.25000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Pb3 Pb 0.50000 0.75000 0.25000 1.00000
  Pb4 Pb 0.75000 0.25000 0.50000 1.00000
  Pb5 Pb 0.25000 0.50000 0.75000 1.00000
  Pb6 Pb 0.50000 0.25000 0.75000 1.00000
  Pb7 Pb 0.00000 0.00000 0.00000 1.00000
获取直接链接