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Sm2H3Pb

Alexandria ALEX

Alex-ID: agm005808116 · 空间群: C2/m (#12)

基础信息

化学式
Sm2H3Pb
Alex-ID
agm005808116
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
206.07
ų
晶胞参数 a
3.7944
Å
晶胞参数 b
7.7546
Å
晶胞参数 c
7.8043
Å
α 角
111.54
°
β 角
90.00
°
γ 角
104.16
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2H3Pb
Sm
4.00 · 33.3%
H
6.00 · 50.0%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-0.6386
eV/atom
校正后总能量
-53.4124
eV
原始总能量
-53.4124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0571
eV
费米能级态密度
2.4314
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_183_spg12

分解产物

SmPb2 SmH2

计算时间

2023-07-09 23:56:12.147337

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: agm005808116).

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 agm005808116
data_agm005808116
_cell_length_a     3.79436
_cell_length_b     7.75463
_cell_length_c     7.80431
_cell_angle_alpha  111.54082
_cell_angle_beta   90.00000
_cell_angle_gamma  104.16121
_cell_volume       206.07363
_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 0.47052 0.94105 0.72485 1.00000
  Sm2 Sm 0.52948 0.05895 0.27515 1.00000
  Sm3 Sm 0.80446 0.60892 0.33603 1.00000
  Sm4 Sm 0.19554 0.39108 0.66397 1.00000
  H1 H 0.30888 0.61776 0.52892 1.00000
  H2 H 0.93299 0.86598 0.58727 1.00000
  H3 H 0.59147 0.18294 0.61117 1.00000
  H4 H 0.40853 0.81706 0.38883 1.00000
  H5 H 0.06701 0.13402 0.41273 1.00000
  H6 H 0.69112 0.38224 0.47108 1.00000
  Pb1 Pb 0.86251 0.72501 0.96644 1.00000
  Pb2 Pb 0.13749 0.27499 0.03356 1.00000
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