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Sn2H5Rh2

Alexandria ALEX

Alex-ID: agm006412971 · 空间群: Ima2 (#46)

基础信息

化学式
Sn2H5Rh2
Alex-ID
agm006412971
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
212.59
ų
晶胞参数 a
7.5226
Å
晶胞参数 b
7.5226
Å
晶胞参数 c
7.5226
Å
α 角
147.26
°
β 角
109.24
°
γ 角
80.17
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2H5Rh2
Sn
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
-0.0427
eV/atom
校正后总能量
-78.5829
eV
原始总能量
-78.5829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0755
eV
费米能级态密度
3.4744
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_205_spg46

分解产物

SnH2Rh H2

计算时间

2024-02-28 03:48:54.807423

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: agm006412971).

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 agm006412971
data_agm006412971
_cell_length_a     7.52256
_cell_length_b     7.52256
_cell_length_c     7.52256
_cell_angle_alpha  147.25911
_cell_angle_beta   109.24397
_cell_angle_gamma  80.17053
_cell_volume       212.58652
_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 0.07357 0.50000 0.57357 1.00000
  Sn2 Sn 0.57357 0.00000 0.57357 1.00000
  Sn3 Sn 0.59008 0.27314 0.36322 1.00000
  Sn4 Sn 0.09008 0.72686 0.31694 1.00000
  H1 H 0.36353 0.68660 0.84903 1.00000
  H2 H 0.16244 0.31340 0.67693 1.00000
  H3 H 0.86353 0.01450 0.67693 1.00000
  H4 H 0.66244 0.98550 0.84903 1.00000
  H5 H 0.00967 0.79542 0.06570 1.00000
  H6 H 0.27029 0.20458 0.21425 1.00000
  H7 H 0.50967 0.44396 0.21425 1.00000
  H8 H 0.77029 0.55604 0.06570 1.00000
  H9 H 0.28833 0.11830 0.90663 1.00000
  H10 H 0.78833 0.88170 0.17003 1.00000
  Rh1 Rh 0.33046 0.36465 0.94030 1.00000
  Rh2 Rh 0.57565 0.63535 0.96581 1.00000
  Rh3 Rh 0.83046 0.89016 0.96581 1.00000
  Rh4 Rh 0.07565 0.10984 0.94030 1.00000
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