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Pm2In4Pb

Alexandria ALEX

Alex-ID: agm005934005 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm2In4Pb
Alex-ID
agm005934005
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
205.01
ų
晶胞参数 a
6.4995
Å
晶胞参数 b
6.4995
Å
晶胞参数 c
6.6749
Å
α 角
119.04
°
β 角
119.04
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2In4Pb
Pb
1.00 · 14.3%
In
4.00 · 57.1%
Pm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1533
eV/atom
形成能
-0.3028
eV/atom
校正后总能量
-26.4080
eV
原始总能量
-26.4080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
3.9450
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_908_spg139

分解产物

Pm2InPb3 Pm5Pb4 PmIn3

计算时间

2023-09-30 13:15:07

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: agm005934005).

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 agm005934005
data_agm005934005
_cell_length_a     6.49955
_cell_length_b     6.49955
_cell_length_c     6.67490
_cell_angle_alpha  119.03895
_cell_angle_beta   119.03895
_cell_angle_gamma  90.02224
_cell_volume       205.00639
_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 0.78575 0.78575 0.57148 1.00000
  In1 In 0.78595 0.78595 0.07171 1.00000
  In2 In 0.28567 0.28567 0.07123 1.00000
  In3 In 0.78565 0.28574 0.07142 1.00000
  In4 In 0.28574 0.78565 0.07142 1.00000
  Pm1 Pm 0.28572 0.78553 0.57137 1.00000
  Pm2 Pm 0.78553 0.28572 0.57137 1.00000
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