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SnH7Pt4

Alexandria ALEX

Alex-ID: agm006514435 · 空间群: Imm2 (#44)

基础信息

化学式
SnH7Pt4
Alex-ID
agm006514435
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
125.35
ų
晶胞参数 a
8.2042
Å
晶胞参数 b
8.2042
Å
晶胞参数 c
8.2042
Å
α 角
154.90
°
β 角
147.58
°
γ 角
41.44
°

组成

元素组成(原子分数)
组成信息
化学式
SnH7Pt4
Sn
1.00 · 8.3%
H
7.00 · 58.3%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1255
eV/atom
形成能
-0.0347
eV/atom
校正后总能量
-51.4491
eV
原始总能量
-51.4491
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
2.0768
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_877_spg44

分解产物

H3Pt SnPt3 SnPt

计算时间

2024-02-29 12:58:12.101030

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: agm006514435).

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 agm006514435
data_agm006514435
_cell_length_a     8.20423
_cell_length_b     8.20423
_cell_length_c     8.20423
_cell_angle_alpha  154.89555
_cell_angle_beta   147.57806
_cell_angle_gamma  41.43920
_cell_volume       125.35163
_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 0.47027 0.50000 0.97027 1.00000
  H1 H 0.60876 0.14292 0.46585 1.00000
  H2 H 0.78218 0.73232 0.04986 1.00000
  H3 H 0.86250 0.37052 0.49198 1.00000
  H4 H 0.32293 0.85708 0.46585 1.00000
  H5 H 0.31753 0.26768 0.04986 1.00000
  H6 H 0.12145 0.62948 0.49198 1.00000
  H7 H 0.88680 0.00000 0.88680 1.00000
  Pt1 Pt 0.69285 0.25584 0.43700 1.00000
  Pt2 Pt 0.18116 0.74416 0.43700 1.00000
  Pt3 Pt 0.21865 0.09203 0.12663 1.00000
  Pt4 Pt 0.03460 0.90797 0.12663 1.00000
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