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CePd3Pt

Alexandria ALEX

Alex-ID: agm005757221 · 空间群: Cmcm (#63)

基础信息

化学式
CePd3Pt
Alex-ID
agm005757221
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
211.50
ų
晶胞参数 a
4.9060
Å
晶胞参数 b
7.3805
Å
晶胞参数 c
7.3806
Å
α 角
127.68
°
β 角
90.00
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
CePd3Pt
Ce
2.00 · 20.0%
Pd
6.00 · 60.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.5307
eV/atom
形成能
-0.1950
eV/atom
校正后总能量
-57.1505
eV
原始总能量
-57.1505
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0425
eV
费米能级态密度
8.2905
总磁矩
0.5203
μB

其他信息

原型 ID

ABC3_2653_spg63

分解产物

CePd5 CePdPt2

计算时间

2023-07-08 00:42:36.959361

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: agm005757221).

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 agm005757221
data_agm005757221
_cell_length_a     4.90605
_cell_length_b     7.38050
_cell_length_c     7.38058
_cell_angle_alpha  127.68334
_cell_angle_beta   89.99797
_cell_angle_gamma  90.02917
_cell_volume       211.49714
_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
  Ce1 Ce 0.24992 0.24088 0.75912 1.00000
  Ce2 Ce 0.75008 0.75912 0.24088 1.00000
  Pd1 Pd 0.25007 0.82322 0.58449 1.00000
  Pd2 Pd 0.25013 0.41552 0.17678 1.00000
  Pd3 Pd 0.74987 0.58448 0.82322 1.00000
  Pd4 Pd 0.74993 0.17678 0.41551 1.00000
  Pd5 Pd 0.00000 1.00000 1.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.24993 0.43550 0.56450 1.00000
  Pt2 Pt 0.75007 0.56450 0.43550 1.00000
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