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Cd2Pd3Pt2

Alexandria ALEX

Alex-ID: agm003304552 · 空间群: Cmmm (#65)

基础信息

化学式
Cd2Pd3Pt2
Alex-ID
agm003304552
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
120.29
ų
晶胞参数 a
4.5661
Å
晶胞参数 b
2.7729
Å
晶胞参数 c
9.7661
Å
α 角
90.00
°
β 角
103.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2Pd3Pt2
Cd
2.00 · 28.6%
Pd
3.00 · 42.9%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2114
eV/atom
形成能
-0.0444
eV/atom
校正后总能量
-29.9128
eV
原始总能量
-29.9128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
6.6469
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_197_spg10

分解产物

Cd2Pd3 PdPt4 CdPt3

计算时间

2022-02-03 20:09:09.908136

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: agm003304552).

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 agm003304552
data_agm003304552
_cell_length_a     4.56611
_cell_length_b     2.77291
_cell_length_c     9.76612
_cell_angle_alpha  90.00000
_cell_angle_beta   103.38652
_cell_angle_gamma  90.00000
_cell_volume       120.29341
_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 0.14036 0.00000 0.27884 1.00000
  Cd2 Cd 0.85964 0.00000 0.72116 1.00000
  Pd1 Pd 0.28914 0.00000 0.57892 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.71086 0.00000 0.42108 1.00000
  Pt1 Pt 0.42671 0.50000 0.85556 1.00000
  Pt2 Pt 0.57329 0.50000 0.14444 1.00000
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