导航

HEAS Data Platform · 材料科学计算数据库

Sn2H4Pt3

Alexandria ALEX

Alex-ID: agm007257948 · 空间群: P-1 (#2)

基础信息

化学式
Sn2H4Pt3
Alex-ID
agm007257948
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
117.19
ų
晶胞参数 a
4.3307
Å
晶胞参数 b
4.6093
Å
晶胞参数 c
8.0292
Å
α 角
116.31
°
β 角
85.08
°
γ 角
123.42
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2H4Pt3
Sn
2.00 · 22.2%
H
4.00 · 44.4%
Pt
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1252
eV/atom
形成能
-0.1591
eV/atom
校正后总能量
-40.6607
eV
原始总能量
-40.6607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0569
eV
费米能级态密度
1.0610
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_2155_spg69

分解产物

H10Pt H3Pt SnPt

计算时间

2024-03-26 04:18:30.161398

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: agm007257948).

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 agm007257948
data_agm007257948
_cell_length_a     4.33071
_cell_length_b     4.60925
_cell_length_c     8.02919
_cell_angle_alpha  116.31325
_cell_angle_beta   85.08300
_cell_angle_gamma  123.41856
_cell_volume       117.19498
_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 0.61870 0.01850 0.83876 1.00000
  Sn2 Sn 0.38130 0.64816 0.16123 1.00000
  H1 H 0.89009 0.22024 0.58078 1.00000
  H2 H 0.28313 0.08129 0.59324 1.00000
  H3 H 0.10992 0.44643 0.41922 1.00000
  H4 H 0.71688 0.58539 0.40676 1.00000
  Pt1 Pt 0.09218 0.04129 0.39287 1.00000
  Pt2 Pt 0.90783 0.62538 0.60713 1.00000
  Pt3 Pt 0.99999 0.83332 0.00000 1.00000
获取直接链接