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SiH2PtO6

Alexandria ALEX

Alex-ID: agm007488036 · 空间群: P-1 (#2)

基础信息

化学式
SiH2PtO6
Alex-ID
agm007488036
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
105.82
ų
晶胞参数 a
5.0543
Å
晶胞参数 b
4.3465
Å
晶胞参数 c
7.1233
Å
α 角
136.46
°
β 角
85.16
°
γ 角
100.31
°

组成

元素组成(原子分数)
组成信息
化学式
SiH2PtO6
Si
1.00 · 10.0%
H
2.00 · 20.0%
Pt
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3651
eV/atom
形成能
-1.3690
eV/atom
校正后总能量
-61.4294
eV
原始总能量
-57.2156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
2.6111
总磁矩
1.3991
μB

其他信息

原型 ID

ABC2D6_401_spg12

分解产物

PtO4 H2O SiO2 PtO2

计算时间

2024-02-09 05:46:55

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: agm007488036).

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 agm007488036
data_agm007488036
_cell_length_a     5.05430
_cell_length_b     4.34647
_cell_length_c     7.12332
_cell_angle_alpha  136.46147
_cell_angle_beta   85.15658
_cell_angle_gamma  100.31420
_cell_volume       105.81558
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70855 0.47014 0.15541 1.00000
  H2 H 0.29145 0.52986 0.84459 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  O1 O 0.10939 0.39969 0.98696 1.00000
  O2 O 0.89061 0.60031 0.01304 1.00000
  O3 O 0.28319 0.72020 0.81476 1.00000
  O4 O 0.80960 0.63309 0.68954 1.00000
  O5 O 0.19040 0.36691 0.31046 1.00000
  O6 O 0.71681 0.27980 0.18524 1.00000
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