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Pm6PrPb6

Alexandria ALEX

Alex-ID: agm003695232 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Pm6PrPb6
Alex-ID
agm003695232
元素数
3
位点数
13
空间群
P6/mmm (#191)
晶系
hexagonal
体积
449.76
ų
晶胞参数 a
7.4035
Å
晶胞参数 b
7.4035
Å
晶胞参数 c
9.4758
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6PrPb6
Pm
6.00 · 46.2%
Pr
1.00 · 7.7%
Pb
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.2673
eV/atom
形成能
-0.3170
eV/atom
校正后总能量
-59.6589
eV
原始总能量
-59.6589
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
14.2299
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C6_52_spg191

分解产物

Pm4Pb3 Pm5Pb4 Pr3Pb4

计算时间

2022-04-28 13:32:56.963576

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: agm003695232).

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 agm003695232
data_agm003695232
_cell_length_a     7.40352
_cell_length_b     7.40354
_cell_length_c     9.47580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01043
_cell_volume       449.75790
_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 0.00000 0.50000 0.74742 1.00000
  Pm2 Pm 0.50000 0.00000 0.74742 1.00000
  Pm3 Pm 0.50000 0.50000 0.74735 1.00000
  Pm4 Pm 0.50000 0.00000 0.25258 1.00000
  Pm5 Pm 0.00000 0.50000 0.25258 1.00000
  Pm6 Pm 0.50000 0.50000 0.25265 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.66277 1.00000
  Pb2 Pb 0.00000 0.00000 0.33723 1.00000
  Pb3 Pb 0.33340 0.66660 0.00000 1.00000
  Pb4 Pb 0.66660 0.33340 0.00000 1.00000
  Pb5 Pb 0.33331 0.66669 0.50000 1.00000
  Pb6 Pb 0.66669 0.33331 0.50000 1.00000
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