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Ca3Tl3Pb5

Alexandria ALEX

Alex-ID: agm005686934 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Ca3Tl3Pb5
Alex-ID
agm005686934
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
434.23
ų
晶胞参数 a
5.0804
Å
晶胞参数 b
9.9345
Å
晶胞参数 c
9.9345
Å
α 角
120.00
°
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
Ca3Tl3Pb5
Ca
3.00 · 27.3%
Tl
3.00 · 27.3%
Pb
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3207
eV/atom
形成能
0.0020
eV/atom
校正后总能量
-31.6246
eV
原始总能量
-31.6246
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
3.7076
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_59_spg189

分解产物

Ca3TlPb2 Ca2TlPb5 CaTl2Pb

计算时间

2023-06-22 22:29:20.206679

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: agm005686934).

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 agm005686934
data_agm005686934
_cell_length_a     5.08045
_cell_length_b     9.93447
_cell_length_c     9.93447
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.23234
_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 0.50000 0.72458 0.00000 1.00000
  Ca2 Ca 0.50000 0.27542 0.27542 1.00000
  Ca3 Ca 0.50000 0.00000 0.72458 1.00000
  Tl1 Tl 0.00000 0.53674 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.53674 1.00000
  Tl3 Tl 0.00000 0.46326 0.46326 1.00000
  Pb1 Pb 0.50000 0.66667 0.33333 1.00000
  Pb2 Pb 0.50000 0.33333 0.66667 1.00000
  Pb3 Pb 0.50000 0.35362 1.00000 1.00000
  Pb4 Pb 0.50000 0.64638 0.64638 1.00000
  Pb5 Pb 0.50000 1.00000 0.35362 1.00000
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