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Pm12Tm7Pb

Alexandria ALEX

Alex-ID: agm005809359 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pm12Tm7Pb
Alex-ID
agm005809359
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
657.24
ų
晶胞参数 a
8.6949
Å
晶胞参数 b
8.6949
Å
晶胞参数 c
8.6949
Å
α 角
89.43
°
β 角
89.43
°
γ 角
89.43
°

组成

元素组成（原子分数）
组成信息
化学式
Pm12Tm7Pb
Pm
12.00 · 60.0%
Tm
7.00 · 35.0%
Pb
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.2168
eV/atom
形成能
0.1395
eV/atom
校正后总能量
-89.2253
eV
原始总能量
-89.2253
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
31.2827
总磁矩
1.3273
μB

其他信息

原型 ID

AB7C12_23_spg148

分解产物

PmTm2 Pm5Pb3 Pm

计算时间

2023-07-16 06:16:48.816412

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: agm005809359).

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 agm005809359
data_agm005809359
_cell_length_a     8.69485
_cell_length_b     8.69486
_cell_length_c     8.69486
_cell_angle_alpha  89.43377
_cell_angle_beta   89.43379
_cell_angle_gamma  89.43378
_cell_volume       657.23994
_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 0.87109 0.26864 0.73684 1.00000
  Pm2 Pm 0.73136 0.26316 0.12891 1.00000
  Pm3 Pm 0.61894 0.14448 0.49578 1.00000
  Pm4 Pm 0.85552 0.50422 0.38106 1.00000
  Pm5 Pm 0.26316 0.12891 0.73136 1.00000
  Pm6 Pm 0.50422 0.38106 0.85552 1.00000
  Pm7 Pm 0.49578 0.61894 0.14448 1.00000
  Pm8 Pm 0.73684 0.87109 0.26864 1.00000
  Pm9 Pm 0.14448 0.49578 0.61894 1.00000
  Pm10 Pm 0.38106 0.85552 0.50422 1.00000
  Pm11 Pm 0.26864 0.73684 0.87109 1.00000
  Pm12 Pm 0.12891 0.73136 0.26316 1.00000
  Tm1 Tm 0.85250 0.62107 0.94358 1.00000
  Tm2 Tm 0.37893 0.05642 0.14750 1.00000
  Tm3 Tm 0.05642 0.14750 0.37893 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.94358 0.85250 0.62107 1.00000
  Tm6 Tm 0.62107 0.94358 0.85250 1.00000
  Tm7 Tm 0.14750 0.37893 0.05642 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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