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U3CdH11

Alexandria ALEX

Alex-ID: agm073029936 · 空间群: Immm (#71)

基础信息

化学式
U3CdH11
Alex-ID
agm073029936
元素数
3
位点数
15
空间群
Immm (#71)
晶系
orthorhombic
体积
141.83
ų
晶胞参数 a
6.0600
Å
晶胞参数 b
6.0600
Å
晶胞参数 c
6.0600
Å
α 角
121.50
°
β 角
129.15
°
γ 角
81.15
°

组成

元素组成(原子分数)
组成信息
化学式
U3CdH11
U
3.00 · 20.0%
Cd
1.00 · 6.7%
H
11.00 · 73.3%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-0.2328
eV/atom
校正后总能量
-73.9174
eV
原始总能量
-73.9174
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
11.5795
总磁矩
6.1815
μB

其他信息

原型 ID

AB3C11_46_spg44

分解产物

U4H15 Cd UH3

计算时间

2024-10-28 21:07:44

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: agm073029936).

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 agm073029936
data_agm073029936
_cell_length_a     6.05997
_cell_length_b     6.05997
_cell_length_c     6.05997
_cell_angle_alpha  121.50135
_cell_angle_beta   129.15147
_cell_angle_gamma  81.14750
_cell_volume       141.83449
_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 0.73582 0.22593 0.50989 1.00000
  U2 U 0.28395 0.77407 0.50989 1.00000
  U3 U 0.50938 0.50000 0.00938 1.00000
  Cd1 Cd 0.00998 0.00000 0.00998 1.00000
  H1 H 0.14282 0.53446 0.99479 1.00000
  H2 H 0.46033 0.46554 0.60836 1.00000
  H3 H 0.14282 0.14803 0.60836 1.00000
  H4 H 0.46033 0.85197 0.99479 1.00000
  H5 H 0.87675 0.46508 0.02513 1.00000
  H6 H 0.56004 0.53492 0.41167 1.00000
  H7 H 0.87675 0.85163 0.41167 1.00000
  H8 H 0.56004 0.14837 0.02513 1.00000
  H9 H 0.50937 0.14211 0.65148 1.00000
  H10 H 0.50937 0.85789 0.36726 1.00000
  H11 H 0.01224 0.50000 0.51224 1.00000
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