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SmHPd

Alexandria ALEX

Alex-ID: agm003608115 · 空间群: Cmcm (#63)

基础信息

化学式
SmHPd
Alex-ID
agm003608115
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
97.38
ų
晶胞参数 a
3.8259
Å
晶胞参数 b
4.3230
Å
晶胞参数 c
6.1876
Å
α 角
90.00
°
β 角
72.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmHPd
Sm
2.00 · 33.3%
H
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0604
eV/atom
形成能
-0.7360
eV/atom
校正后总能量
-30.7279
eV
原始总能量
-30.7279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
1.4458
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_30_spg11

分解产物

Sm10Pd21 Sm3Pd5 SmH2

计算时间

2022-03-07 04:46:45.410860

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: agm003608115).

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 agm003608115
data_agm003608115
_cell_length_a     3.82591
_cell_length_b     4.32297
_cell_length_c     6.18759
_cell_angle_alpha  89.99971
_cell_angle_beta   72.09857
_cell_angle_gamma  89.99884
_cell_volume       97.38391
_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 0.46012 0.71618 0.09976 1.00000
  Sm2 Sm 0.16311 0.21618 0.69311 1.00000
  H1 H 0.54844 0.21614 0.92550 1.00000
  H2 H 0.07482 0.71614 0.86737 1.00000
  Pd1 Pd 0.88222 0.21625 0.25609 1.00000
  Pd2 Pd 0.74096 0.71624 0.53681 1.00000
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