Sm(H3Au)4

Alexandria ALEX

Alex-ID: agm006501263 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式

Sm(H3Au)4

Alex-ID

agm006501263

元素数

位点数

空间群

Im-3m (#229)

晶系

cubic

体积

195.75

Å³

晶胞参数 a

7.3137

晶胞参数 b

6.3365

晶胞参数 c

6.3361

α 角

70.53

β 角

54.74

γ 角

54.73

组成

元素组成（原子分数）

组成信息

化学式

Sm(H3Au)4

1.00 · 5.9%

12.00 · 70.6%

4.00 · 23.5%

能量与稳定性

凸包上方能量

0.1172

eV/atom

形成能

-0.0713

eV/atom

校正后总能量

-57.9226

原始总能量

-57.9226

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.3411

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C12_68_spg1

分解产物

H6Au SmH3 Sm14Au51

计算时间

2025-05-26 17:33:04

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: agm006501263).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006501263
data_agm006501263
_cell_length_a     7.31375
_cell_length_b     6.33653
_cell_length_c     6.33608
_cell_angle_alpha  70.52893
_cell_angle_beta   54.73642
_cell_angle_gamma  54.72950
_cell_volume       195.74570
_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 0.00001 1.00000 0.99998 1.00000
  H1 H 0.24049 0.24083 0.75992 1.00000
  H2 H 0.48108 0.76032 0.75969 1.00000
  H3 H 0.23972 0.00098 0.51963 1.00000
  H4 H 0.99905 0.76010 0.75949 1.00000
  H5 H 0.76026 0.99905 0.48036 1.00000
  H6 H 0.51895 0.23961 0.24026 1.00000
  H7 H 0.24097 0.51963 0.99847 1.00000
  H8 H 0.75905 0.48038 0.00148 1.00000
  H9 H 0.00087 0.23994 0.24058 1.00000
  H10 H 0.75892 0.24075 0.75981 1.00000
  H11 H 0.24109 0.75933 0.24012 1.00000
  H12 H 0.75955 0.75913 0.24014 1.00000
  Au1 Au 0.50001 0.99997 0.50000 1.00000
  Au2 Au 0.99998 0.50000 0.00004 1.00000
  Au3 Au 0.50000 0.49999 0.00002 1.00000
  Au4 Au 0.00000 1.00000 0.50000 1.00000

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