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UCu4H8Ir

Alexandria ALEX

Alex-ID: agm006809609 · 空间群: Cm (#8)

基础信息

化学式
UCu4H8Ir
Alex-ID
agm006809609
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
122.88
ų
晶胞参数 a
5.0989
Å
晶胞参数 b
5.0991
Å
晶胞参数 c
6.1495
Å
α 角
65.54
°
β 角
67.50
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
UCu4H8Ir
U
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Ir
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1675
eV/atom
形成能
-0.0033
eV/atom
校正后总能量
-62.7530
eV
原始总能量
-62.7530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
9.0096
总磁矩
1.6902
μB

其他信息

原型 ID

ABC4D8_475_spg1

分解产物

CuH4 UH6Ir Cu

计算时间

2025-05-27 22:11:11

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: agm006809609).

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 agm006809609
data_agm006809609
_cell_length_a     5.09894
_cell_length_b     5.09911
_cell_length_c     6.14946
_cell_angle_alpha  65.53930
_cell_angle_beta   67.49577
_cell_angle_gamma  60.01589
_cell_volume       122.88376
_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 0.48524 0.37407 0.76661 1.00000
  Cu1 Cu 0.65472 0.61558 0.11411 1.00000
  Cu2 Cu 0.10599 0.02455 0.33487 1.00000
  Cu3 Cu 0.10601 0.53452 0.33508 1.00000
  Cu4 Cu 0.62507 0.04346 0.28787 1.00000
  H1 H 0.00457 0.37145 0.90370 1.00000
  H2 H 0.00488 0.71947 0.90429 1.00000
  H3 H 0.04529 0.17872 0.59824 1.00000
  H4 H 0.30383 0.25962 0.17728 1.00000
  H5 H 0.69699 0.65699 0.41883 1.00000
  H6 H 0.69693 0.22635 0.41928 1.00000
  H7 H 0.16939 0.65654 0.51777 1.00000
  H8 H 0.50914 0.83025 0.83131 1.00000
  Ir1 Ir 0.09195 0.00842 0.89076 1.00000
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