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Sm5H2Pb5

Alexandria ALEX

Alex-ID: agm003374087 · 空间群: C2/m (#12)

基础信息

化学式
Sm5H2Pb5
Alex-ID
agm003374087
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
311.15
ų
晶胞参数 a
4.5365
Å
晶胞参数 b
6.3994
Å
晶胞参数 c
11.7958
Å
α 角
102.75
°
β 角
90.00
°
γ 角
110.76
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5H2Pb5
Sm
5.00 · 41.7%
H
2.00 · 16.7%
Pb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0752
eV/atom
形成能
-0.5007
eV/atom
校正后总能量
-54.6474
eV
原始总能量
-54.6474
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
5.5225
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_24_spg12

分解产物

SmPb2 Sm2H2Pb SmPb

计算时间

2022-02-08 18:03:20.202312

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: agm003374087).

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 agm003374087
data_agm003374087
_cell_length_a     4.53650
_cell_length_b     6.39935
_cell_length_c     11.79576
_cell_angle_alpha  102.75369
_cell_angle_beta   90.00000
_cell_angle_gamma  110.75974
_cell_volume       311.15429
_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 0.11622 0.23244 0.33670 1.00000
  Sm2 Sm 0.62583 0.25166 0.81793 1.00000
  Sm3 Sm 0.37417 0.74834 0.18207 1.00000
  Sm4 Sm 0.88378 0.76756 0.66330 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04812 0.09624 0.82215 1.00000
  H2 H 0.95188 0.90376 0.17785 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.65847 0.31694 0.12826 1.00000
  Pb3 Pb 0.82301 0.64602 0.37396 1.00000
  Pb4 Pb 0.17699 0.35398 0.62604 1.00000
  Pb5 Pb 0.34153 0.68306 0.87174 1.00000
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