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Sn2H5Ru2

Alexandria ALEX

Alex-ID: agm007308136 · 空间群: C2 (#5)

基础信息

化学式
Sn2H5Ru2
Alex-ID
agm007308136
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
193.67
ų
晶胞参数 a
7.4209
Å
晶胞参数 b
7.4209
Å
晶胞参数 c
5.0233
Å
α 角
100.68
°
β 角
100.68
°
γ 角
45.62
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2H5Ru2
Sn
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0726
eV/atom
形成能
-0.0377
eV/atom
校正后总能量
-86.1909
eV
原始总能量
-86.1909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0435
eV
费米能级态密度
3.2200
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1487_spg5

分解产物

SnH2Ru H2

计算时间

2024-02-07 16:06:38

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: agm007308136).

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 agm007308136
data_agm007308136
_cell_length_a     7.42092
_cell_length_b     7.42092
_cell_length_c     5.02332
_cell_angle_alpha  100.68071
_cell_angle_beta   100.68071
_cell_angle_gamma  45.61740
_cell_volume       193.66922
_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
  Sn1 Sn 0.48003 0.32062 0.21008 1.00000
  Sn2 Sn 0.67938 0.51997 0.78992 1.00000
  Sn3 Sn 0.92036 0.73370 0.65349 1.00000
  Sn4 Sn 0.26630 0.07964 0.34651 1.00000
  H1 H 0.81198 0.29273 0.25688 1.00000
  H2 H 0.70727 0.18802 0.74312 1.00000
  H3 H 0.36416 0.70383 0.22189 1.00000
  H4 H 0.29617 0.63584 0.77811 1.00000
  H5 H 0.97106 0.87732 0.22704 1.00000
  H6 H 0.12268 0.02894 0.77296 1.00000
  H7 H 0.31154 0.33189 0.73576 1.00000
  H8 H 0.66811 0.68846 0.26424 1.00000
  H9 H 0.02209 0.51002 0.15117 1.00000
  H10 H 0.48998 0.97791 0.84883 1.00000
  Ru1 Ru 0.91969 0.08031 0.00000 1.00000
  Ru2 Ru 0.24119 0.75881 0.50000 1.00000
  Ru3 Ru 0.72698 0.82698 0.13546 1.00000
  Ru4 Ru 0.17302 0.27302 0.86454 1.00000
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