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CdSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446804 · 空间群: P-1 (#2)

基础信息

化学式
CdSi(H4Pt)2
Alex-ID
agm007446804
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
122.98
ų
晶胞参数 a
4.6338
Å
晶胞参数 b
4.3246
Å
晶胞参数 c
7.9193
Å
α 角
79.45
°
β 角
62.33
°
γ 角
61.19
°

组成

元素组成(原子分数)
组成信息
化学式
CdSi(H4Pt)2
Cd
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2180
eV/atom
形成能
-0.0096
eV/atom
校正后总能量
-44.5557
eV
原始总能量
-44.5557
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.6558
eV
费米能级态密度
0.7963
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1906_spg8

分解产物

Cd2Pt CdHPt SiH20 SiPt2

计算时间

2024-02-09 14:19:25

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: agm007446804).

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 agm007446804
data_agm007446804
_cell_length_a     4.63385
_cell_length_b     4.32459
_cell_length_c     7.91927
_cell_angle_alpha  79.44551
_cell_angle_beta   62.33241
_cell_angle_gamma  61.18763
_cell_volume       122.98321
_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
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12713 0.57418 0.08172 1.00000
  H2 H 0.44120 0.83701 0.77946 1.00000
  H3 H 0.66309 0.22066 0.73035 1.00000
  H4 H 0.87287 0.42582 0.91828 1.00000
  H5 H 0.33691 0.77934 0.26965 1.00000
  H6 H 0.55880 0.16299 0.22054 1.00000
  H7 H 0.81289 0.32227 0.34209 1.00000
  H8 H 0.18711 0.67773 0.65791 1.00000
  Pt1 Pt 0.76540 0.83995 0.82287 1.00000
  Pt2 Pt 0.23460 0.16005 0.17713 1.00000
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