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SmH4Pt

Alexandria ALEX

Alex-ID: agm002340468 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
SmH4Pt
Alex-ID
agm002340468
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
118.93
ų
晶胞参数 a
3.7640
Å
晶胞参数 b
5.1939
Å
晶胞参数 c
6.3776
Å
α 角
90.00
°
β 角
107.47
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmH4Pt
H
8.00 · 66.7%
Sm
2.00 · 16.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0118
eV/atom
形成能
-0.5587
eV/atom
校正后总能量
-54.2459
eV
原始总能量
-54.2459
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
2.8211
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_9_spg63

分解产物

SmH4Pt

计算时间

2019-02-26 22:48:28

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: agm002340468).

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 agm002340468
data_agm002340468
_cell_length_a     3.76395
_cell_length_b     5.19391
_cell_length_c     6.37758
_cell_angle_alpha  90.00013
_cell_angle_beta   107.46646
_cell_angle_gamma  89.99999
_cell_volume       118.93079
_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
  H1 H 0.30396 0.03079 0.60775 1.00000
  H2 H 0.69604 0.53079 0.39225 1.00000
  H3 H 0.30396 0.55221 0.60774 1.00000
  H4 H 0.69604 0.05221 0.39226 1.00000
  H5 H 0.09057 0.79149 0.18684 1.00000
  H6 H 0.90943 0.29149 0.81316 1.00000
  H7 H 0.50000 0.04150 0.00000 1.00000
  H8 H 0.50000 0.54150 1.00000 1.00000
  Sm1 Sm 0.13306 0.29150 0.27067 1.00000
  Sm2 Sm 0.86694 0.79150 0.72933 1.00000
  Pt1 Pt 0.40803 0.29151 0.80265 1.00000
  Pt2 Pt 0.59197 0.79150 0.19735 1.00000
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