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UCd(FeH3)2

Alexandria ALEX

Alex-ID: agm007458090 · 空间群: C2/c (#15)

基础信息

化学式
UCd(FeH3)2
Alex-ID
agm007458090
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
173.33
ų
晶胞参数 a
5.8434
Å
晶胞参数 b
5.8434
Å
晶胞参数 c
5.3790
Å
α 角
81.42
°
β 角
81.42
°
γ 角
103.50
°

组成

元素组成(原子分数)
组成信息
化学式
UCd(FeH3)2
U
2.00 · 10.0%
Cd
2.00 · 10.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1554
eV/atom
形成能
-0.0510
eV/atom
校正后总能量
-98.1708
eV
原始总能量
-98.1708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
9.9483
总磁矩
0.1810
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

UFeH6 Fe Cd

计算时间

2024-06-24 12:01:25.754154

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: agm007458090).

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 agm007458090
data_agm007458090
_cell_length_a     5.84343
_cell_length_b     5.84343
_cell_length_c     5.37898
_cell_angle_alpha  81.42025
_cell_angle_beta   81.42025
_cell_angle_gamma  103.49681
_cell_volume       173.33402
_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 0.84416 0.15584 0.75000 1.00000
  U2 U 0.15584 0.84416 0.25000 1.00000
  Cd1 Cd 0.38602 0.61398 0.75000 1.00000
  Cd2 Cd 0.61398 0.38602 0.25000 1.00000
  Fe1 Fe 0.07296 0.30463 0.17198 1.00000
  Fe2 Fe 0.69537 0.92704 0.32802 1.00000
  Fe3 Fe 0.92704 0.69537 0.82802 1.00000
  Fe4 Fe 0.30463 0.07296 0.67198 1.00000
  H1 H 0.43825 0.96439 0.87998 1.00000
  H2 H 0.03561 0.56175 0.62002 1.00000
  H3 H 0.56175 0.03561 0.12002 1.00000
  H4 H 0.96439 0.43825 0.37998 1.00000
  H5 H 0.17233 0.16586 0.94104 1.00000
  H6 H 0.83414 0.82767 0.55896 1.00000
  H7 H 0.82767 0.83414 0.05896 1.00000
  H8 H 0.16586 0.17233 0.44104 1.00000
  H9 H 0.52885 0.29835 0.64537 1.00000
  H10 H 0.70165 0.47115 0.85463 1.00000
  H11 H 0.47115 0.70165 0.35463 1.00000
  H12 H 0.29835 0.52885 0.14537 1.00000
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