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VCu2Pd5

Alexandria ALEX

Alex-ID: agm047384792 · 空间群: I4/mmm (#139)

基础信息

化学式
VCu2Pd5
Alex-ID
agm047384792
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
114.43
ų
晶胞参数 a
7.8055
Å
晶胞参数 b
7.8055
Å
晶胞参数 c
7.8055
Å
α 角
150.59
°
β 角
150.59
°
γ 角
42.08
°

组成

元素组成(原子分数)
组成信息
化学式
VCu2Pd5
V
1.00 · 12.5%
Cu
2.00 · 25.0%
Pd
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-0.1662
eV/atom
校正后总能量
-44.7326
eV
原始总能量
-44.7326
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
5.3089
总磁矩
1.0339
μB

其他信息

原型 ID

AB2C5_14_spg139

分解产物

Cu2Pd V(CuPd3)2 VPd2

计算时间

2025-04-01 22:44:20

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: agm047384792).

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 agm047384792
data_agm047384792
_cell_length_a     7.80554
_cell_length_b     7.80554
_cell_length_c     7.80554
_cell_angle_alpha  150.58570
_cell_angle_beta   150.58570
_cell_angle_gamma  42.08234
_cell_volume       114.43362
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74935 0.74935 0.00000 1.00000
  Cu2 Cu 0.25065 0.25065 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.37128 0.87128 0.50000 1.00000
  Pd3 Pd 0.87128 0.37128 0.50000 1.00000
  Pd4 Pd 0.62872 0.12872 0.50000 1.00000
  Pd5 Pd 0.12872 0.62872 0.50000 1.00000
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