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Cd2H5Pt4

Alexandria ALEX

Alex-ID: agm005656664 · 空间群: C2/m (#12)

基础信息

化学式
Cd2H5Pt4
Alex-ID
agm005656664
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
144.22
ų
晶胞参数 a
4.5380
Å
晶胞参数 b
6.4832
Å
晶胞参数 c
5.7333
Å
α 角
87.50
°
β 角
66.69
°
γ 角
69.51
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2H5Pt4
Cd
2.00 · 18.2%
H
5.00 · 45.5%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1050
eV/atom
形成能
-0.0493
eV/atom
校正后总能量
-42.9398
eV
原始总能量
-42.9398
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
2.4878
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_857_spg12

分解产物

Cd3Pt5 CdHPt H3Pt

计算时间

2023-06-21 15:15:59.462394

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: agm005656664).

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 agm005656664
data_agm005656664
_cell_length_a     4.53798
_cell_length_b     6.48319
_cell_length_c     5.73328
_cell_angle_alpha  87.49638
_cell_angle_beta   66.68675
_cell_angle_gamma  69.51384
_cell_volume       144.22393
_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 0.24156 0.65452 0.86236 1.00000
  Cd2 Cd 0.75844 0.34548 0.13764 1.00000
  H1 H 0.70057 0.74686 0.35213 1.00000
  H2 H 0.29943 0.25314 0.64787 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.20045 0.74686 0.35212 1.00000
  H5 H 0.79955 0.25314 0.64788 1.00000
  Pt1 Pt 0.47388 0.18317 0.86906 1.00000
  Pt2 Pt 0.52612 0.81683 0.13094 1.00000
  Pt3 Pt 0.80971 0.78089 0.59968 1.00000
  Pt4 Pt 0.19029 0.21911 0.40032 1.00000
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