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UCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007458111 · 空间群: C2/c (#15)

基础信息

化学式
UCd(H3Pd)2
Alex-ID
agm007458111
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
208.89
ų
晶胞参数 a
6.2993
Å
晶胞参数 b
6.2993
Å
晶胞参数 c
5.7888
Å
α 角
79.47
°
β 角
100.53
°
γ 角
72.89
°

组成

元素组成(原子分数)
组成信息
化学式
UCd(H3Pd)2
U
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1583
eV/atom
形成能
-0.1297
eV/atom
校正后总能量
-86.6649
eV
原始总能量
-86.6649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
16.8527
总磁矩
5.2426
μB

其他信息

原型 ID

ABC2D6_556_spg15

分解产物

Cd(HPd)2 U4H15 H4Pd CdPd

计算时间

2025-05-27 04:23:54

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: agm007458111).

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 agm007458111
data_agm007458111
_cell_length_a     6.29932
_cell_length_b     6.29932
_cell_length_c     5.78875
_cell_angle_alpha  79.46612
_cell_angle_beta   100.53388
_cell_angle_gamma  72.89347
_cell_volume       208.88944
_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 0.16835 0.16835 0.25000 1.00000
  U2 U 0.83165 0.83165 0.75000 1.00000
  Cd1 Cd 0.64617 0.64617 0.25000 1.00000
  Cd2 Cd 0.35383 0.35383 0.75000 1.00000
  H1 H 0.55933 0.97968 0.38411 1.00000
  H2 H 0.97968 0.55933 0.11589 1.00000
  H3 H 0.44067 0.02032 0.61589 1.00000
  H4 H 0.02032 0.44067 0.88411 1.00000
  H5 H 0.84059 0.16928 0.44371 1.00000
  H6 H 0.16928 0.84059 0.05629 1.00000
  H7 H 0.15941 0.83072 0.55629 1.00000
  H8 H 0.83072 0.15941 0.94371 1.00000
  H9 H 0.42843 0.32304 0.10540 1.00000
  H10 H 0.32304 0.42843 0.39460 1.00000
  H11 H 0.57157 0.67696 0.89460 1.00000
  H12 H 0.67696 0.57157 0.60540 1.00000
  Pd1 Pd 0.90366 0.30599 0.67092 1.00000
  Pd2 Pd 0.30599 0.90366 0.82908 1.00000
  Pd3 Pd 0.09634 0.69401 0.32908 1.00000
  Pd4 Pd 0.69401 0.09634 0.17092 1.00000
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