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CdPt5

Alexandria ALEX

Alex-ID: agm005545481 · 空间群: Pmmn (#59)

基础信息

化学式
CdPt5
Alex-ID
agm005545481
元素数
2
位点数
12
空间群
Pmmn (#59)
晶系
orthorhombic
体积
194.59
ų
晶胞参数 a
4.0003
Å
晶胞参数 b
5.6888
Å
晶胞参数 c
8.5510
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CdPt5
Cd
2.00 · 16.7%
Pt
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-0.0836
eV/atom
校正后总能量
-63.7302
eV
原始总能量
-63.7302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
16.2802
总磁矩
0.0001
μB

其他信息

原型 ID

AB5_490_spg59

分解产物

CdPt3 Pt

计算时间

2023-05-29 03:52:05.785622

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: agm005545481).

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 agm005545481
data_agm005545481
_cell_length_a     4.00026
_cell_length_b     5.68881
_cell_length_c     8.55097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99920
_cell_volume       194.59190
_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 0.75000 0.62413 0.25000 1.00000
  Cd2 Cd 0.25000 0.37587 0.75000 1.00000
  Pt1 Pt 0.75001 0.12634 0.25000 1.00000
  Pt2 Pt 0.24999 0.87366 0.75000 1.00000
  Pt3 Pt 0.25001 0.87855 0.41643 1.00000
  Pt4 Pt 0.74999 0.12145 0.91643 1.00000
  Pt5 Pt 0.74999 0.12145 0.58357 1.00000
  Pt6 Pt 0.25001 0.87855 0.08357 1.00000
  Pt7 Pt 0.24999 0.36834 0.41907 1.00000
  Pt8 Pt 0.75001 0.63166 0.91907 1.00000
  Pt9 Pt 0.75001 0.63166 0.58093 1.00000
  Pt10 Pt 0.24999 0.36834 0.08093 1.00000
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