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Pm12TlPb6

Alexandria ALEX

Alex-ID: agm003692452 · 空间群: R-3 (#148)

基础信息

化学式
Pm12TlPb6
Alex-ID
agm003692452
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
709.94
ų
晶胞参数 a
9.1059
Å
晶胞参数 b
9.1059
Å
晶胞参数 c
9.1059
Å
α 角
100.68
°
β 角
100.68
°
γ 角
100.68
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12TlPb6
Pm
12.00 · 63.2%
Tl
1.00 · 5.3%
Pb
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2910
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-85.6745
eV
原始总能量
-85.6745
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
18.3766
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C12_44_spg148

分解产物

Pm2Tl Pm5Pb3

计算时间

2022-04-13 04:45:12.560584

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: agm003692452).

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 agm003692452
data_agm003692452
_cell_length_a     9.10587
_cell_length_b     9.10587
_cell_length_c     9.10587
_cell_angle_alpha  100.68437
_cell_angle_beta   100.68437
_cell_angle_gamma  100.68437
_cell_volume       709.94468
_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
  Pm1 Pm 0.80878 0.58439 0.44423 1.00000
  Pm2 Pm 0.44423 0.80878 0.58439 1.00000
  Pm3 Pm 0.58439 0.44423 0.80878 1.00000
  Pm4 Pm 0.19122 0.41561 0.55577 1.00000
  Pm5 Pm 0.55577 0.19122 0.41561 1.00000
  Pm6 Pm 0.41561 0.55577 0.19122 1.00000
  Pm7 Pm 0.05482 0.95327 0.32969 1.00000
  Pm8 Pm 0.04673 0.67031 0.94518 1.00000
  Pm9 Pm 0.67031 0.94518 0.04673 1.00000
  Pm10 Pm 0.94518 0.04673 0.67031 1.00000
  Pm11 Pm 0.95327 0.32969 0.05482 1.00000
  Pm12 Pm 0.32969 0.05482 0.95327 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.68419 0.87444 0.37617 1.00000
  Pb2 Pb 0.62383 0.31581 0.12556 1.00000
  Pb3 Pb 0.12556 0.62383 0.31581 1.00000
  Pb4 Pb 0.31581 0.12556 0.62383 1.00000
  Pb5 Pb 0.37617 0.68419 0.87444 1.00000
  Pb6 Pb 0.87444 0.37617 0.68419 1.00000
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