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LiPm5Pb6

Alexandria ALEX

Alex-ID: agm003677516 · 空间群: Immm (#71)

基础信息

化学式
LiPm5Pb6
Alex-ID
agm003677516
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
347.77
ų
晶胞参数 a
4.9362
Å
晶胞参数 b
10.3636
Å
晶胞参数 c
9.3103
Å
α 角
56.18
°
β 角
74.60
°
γ 角
61.51
°

组成

元素组成(原子分数)
组成信息
化学式
LiPm5Pb6
Li
1.00 · 8.3%
Pm
5.00 · 41.7%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.4760
eV/atom
校正后总能量
-53.6294
eV
原始总能量
-53.6294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0456
eV
费米能级态密度
8.5972
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Pm5Pb4 LiPmPb PmPb2

计算时间

2022-04-28 05:24:43.082396

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: agm003677516).

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 agm003677516
data_agm003677516
_cell_length_a     4.93622
_cell_length_b     10.36364
_cell_length_c     9.31030
_cell_angle_alpha  56.18144
_cell_angle_beta   74.60417
_cell_angle_gamma  61.50640
_cell_volume       347.77140
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.15301 0.69398 1.00000
  Pm2 Pm 1.00000 0.33344 0.33313 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66656 0.66687 1.00000
  Pm5 Pm 0.50000 0.84699 0.30602 1.00000
  Pb1 Pb 0.75089 0.08186 0.33458 1.00000
  Pb2 Pb 0.24912 0.58355 0.33458 1.00000
  Pb3 Pb 0.25435 0.24611 1.00000 1.00000
  Pb4 Pb 0.74565 0.75389 0.00000 1.00000
  Pb5 Pb 0.75088 0.41645 0.66542 1.00000
  Pb6 Pb 0.24911 0.91814 0.66542 1.00000
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