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U(CdPd4)2

Alexandria ALEX

Alex-ID: agm005925762 · 空间群: P-1 (#2)

基础信息

化学式
U(CdPd4)2
Alex-ID
agm005925762
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
187.81
ų
晶胞参数 a
5.0057
Å
晶胞参数 b
5.0284
Å
晶胞参数 c
7.6047
Å
α 角
96.79
°
β 角
93.42
°
γ 角
97.69
°

组成

元素组成(原子分数)
组成信息
化学式
U(CdPd4)2
U
1.00 · 9.1%
Cd
2.00 · 18.2%
Pd
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1120
eV/atom
形成能
-0.3303
eV/atom
校正后总能量
-58.3110
eV
原始总能量
-58.3110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
9.9217
总磁矩
1.2750
μB

其他信息

原型 ID

AB2C8_1207_spg2

分解产物

CdPd2 UCdPd6

计算时间

2023-09-29 09:38:14

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: agm005925762).

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 agm005925762
data_agm005925762
_cell_length_a     5.00572
_cell_length_b     5.02844
_cell_length_c     7.60474
_cell_angle_alpha  96.79341
_cell_angle_beta   93.42300
_cell_angle_gamma  97.69438
_cell_volume       187.80747
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.10141 0.81237 0.29233 1.00000
  Cd2 Cd 0.89859 0.18763 0.70767 1.00000
  Pd1 Pd 0.56855 0.55719 0.18199 1.00000
  Pd2 Pd 0.34088 0.89982 0.64907 1.00000
  Pd3 Pd 0.23352 0.36551 0.45241 1.00000
  Pd4 Pd 0.96619 0.72963 0.91127 1.00000
  Pd5 Pd 0.76648 0.63449 0.54759 1.00000
  Pd6 Pd 0.65912 0.10018 0.35093 1.00000
  Pd7 Pd 0.43145 0.44281 0.81801 1.00000
  Pd8 Pd 0.03381 0.27037 0.08873 1.00000
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