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Ac6Tl5Pb

Alexandria ALEX

Alex-ID: agm006111584 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac6Tl5Pb
Alex-ID
agm006111584
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
425.72
ų
晶胞参数 a
5.8503
Å
晶胞参数 b
10.1344
Å
晶胞参数 c
10.1344
Å
α 角
119.82
°
β 角
106.82
°
γ 角
106.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6Tl5Pb
Pb
1.00 · 8.3%
Ac
6.00 · 50.0%
Tl
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.3803
eV/atom
校正后总能量
-44.7544
eV
原始总能量
-44.7544
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
10.0563
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Ac3Tl5 Ac4Pb3 AcTl

计算时间

2023-09-11 00:15:29.418183

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: agm006111584).

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 agm006111584
data_agm006111584
_cell_length_a     5.85027
_cell_length_b     10.13442
_cell_length_c     10.13442
_cell_angle_alpha  119.82045
_cell_angle_beta   106.81917
_cell_angle_gamma  106.81917
_cell_volume       425.71670
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.24900 0.08295 0.41514 1.00000
  Ac2 Ac 0.75100 0.58486 0.91705 1.00000
  Ac3 Ac 0.74833 0.24846 0.24846 1.00000
  Ac4 Ac 0.25167 0.75154 0.75154 1.00000
  Ac5 Ac 0.24900 0.41514 0.08295 1.00000
  Ac6 Ac 0.75100 0.91705 0.58486 1.00000
  Tl1 Tl 0.50000 0.17075 0.82925 1.00000
  Tl2 Tl 0.00000 0.33387 0.66613 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66612 0.33387 1.00000
  Tl5 Tl 0.50000 0.82925 0.17075 1.00000
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