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SmH8Pd2Pb

Alexandria ALEX

Alex-ID: agm007453475 · 空间群: C2/m (#12)

基础信息

化学式
SmH8Pd2Pb
Alex-ID
agm007453475
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
129.68
ų
晶胞参数 a
3.6809
Å
晶胞参数 b
4.3806
Å
晶胞参数 c
9.2883
Å
α 角
73.62
°
β 角
78.60
°
γ 角
64.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmH8Pd2Pb
Sm
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.2217
eV/atom
校正后总能量
-47.3955
eV
原始总能量
-47.3955
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
1.6289
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_297_spg12

分解产物

H2Pd3Pb SmH4Pd H6Pb PdPb

计算时间

2025-05-28 05:33:14

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: agm007453475).

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 agm007453475
data_agm007453475
_cell_length_a     3.68086
_cell_length_b     4.38059
_cell_length_c     9.28833
_cell_angle_alpha  73.62340
_cell_angle_beta   78.59814
_cell_angle_gamma  64.98633
_cell_volume       129.68331
_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
  Sm1 Sm 0.50015 0.49921 0.50013 1.00000
  H1 H 0.78091 0.87004 0.57671 1.00000
  H2 H 0.64352 0.83515 0.87865 1.00000
  H3 H 0.21917 0.12898 0.42314 1.00000
  H4 H 0.35659 0.16662 0.12069 1.00000
  H5 H 0.95917 0.74080 0.34090 1.00000
  H6 H 0.04041 0.25851 0.65962 1.00000
  H7 H 0.66113 0.44169 0.23303 1.00000
  H8 H 0.33846 0.55867 0.76704 1.00000
  Pd1 Pd 0.16595 0.42482 0.24258 1.00000
  Pd2 Pd 0.83379 0.57539 0.75746 1.00000
  Pb1 Pb 0.00076 0.00011 0.00004 1.00000
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