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Cd3(HPt2)2

Alexandria ALEX

Alex-ID: agm005644690 · 空间群: C2/c (#15)

基础信息

化学式
Cd3(HPt2)2
Alex-ID
agm005644690
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
268.25
ų
晶胞参数 a
5.6385
Å
晶胞参数 b
7.4312
Å
晶胞参数 c
7.4312
Å
α 角
64.22
°
β 角
75.74
°
γ 角
75.74
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3(HPt2)2
Cd
6.00 · 33.3%
H
4.00 · 22.2%
Pt
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0993
eV/atom
形成能
-0.1226
eV/atom
校正后总能量
-69.4106
eV
原始总能量
-69.4106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1328
eV
费米能级态密度
5.2906
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_910_spg15

分解产物

Cd3Pt5 CdHPt H3Pt

计算时间

2023-06-27 03:42:04.055483

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: agm005644690).

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 agm005644690
data_agm005644690
_cell_length_a     5.63851
_cell_length_b     7.43122
_cell_length_c     7.43122
_cell_angle_alpha  64.21566
_cell_angle_beta   75.73502
_cell_angle_gamma  75.73503
_cell_volume       268.24870
_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 0.02577 0.96356 0.25862 1.00000
  Cd2 Cd 0.47423 0.74138 0.03644 1.00000
  Cd3 Cd 0.97423 0.03644 0.74138 1.00000
  Cd4 Cd 0.52577 0.25862 0.96356 1.00000
  Cd5 Cd 0.25000 0.53375 0.46625 1.00000
  Cd6 Cd 0.75000 0.46625 0.53375 1.00000
  H1 H 0.45678 0.11313 0.36578 1.00000
  H2 H 0.04322 0.63422 0.88687 1.00000
  H3 H 0.54322 0.88687 0.63422 1.00000
  H4 H 0.95678 0.36578 0.11313 1.00000
  Pt1 Pt 0.53843 0.87806 0.31605 1.00000
  Pt2 Pt 0.96157 0.68395 0.12194 1.00000
  Pt3 Pt 0.46157 0.12194 0.68395 1.00000
  Pt4 Pt 0.03843 0.31605 0.87806 1.00000
  Pt5 Pt 0.17290 0.27256 0.30781 1.00000
  Pt6 Pt 0.32710 0.69219 0.72744 1.00000
  Pt7 Pt 0.82710 0.72744 0.69219 1.00000
  Pt8 Pt 0.67290 0.30781 0.27256 1.00000
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