导航

HEAS Data Platform · 材料科学计算数据库

U7Ir3

Alexandria ALEX

Alex-ID: agm045374884 · 空间群: Cm (#8)

基础信息

化学式
U7Ir3
Alex-ID
agm045374884
元素数
2
位点数
20
空间群
Cm (#8)
晶系
monoclinic
体积
391.39
ų
晶胞参数 a
10.2543
Å
晶胞参数 b
10.2543
Å
晶胞参数 c
8.4513
Å
α 角
79.20
°
β 角
79.20
°
γ 角
26.67
°

组成

元素组成(原子分数)
组成信息
化学式
U7Ir3
U
14.00 · 70.0%
Ir
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0916
eV/atom
形成能
-0.2650
eV/atom
校正后总能量
-216.5013
eV
原始总能量
-216.5013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
45.6248
总磁矩
1.8486
μB

其他信息

原型 ID

A3B7_394_spg8

分解产物

UIr U

计算时间

2024-11-02 11:36:44.298593

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: agm045374884).

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 agm045374884
data_agm045374884
_cell_length_a     10.25435
_cell_length_b     10.25435
_cell_length_c     8.45132
_cell_angle_alpha  79.19634
_cell_angle_beta   79.19634
_cell_angle_gamma  26.66891
_cell_volume       391.39484
_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 0.49523 0.49523 0.69692 1.00000
  U2 U 0.78923 0.78923 0.76883 1.00000
  U3 U 0.19259 0.19259 0.24333 1.00000
  U4 U 0.50521 0.50521 0.11010 1.00000
  U5 U 0.63658 0.63658 0.37941 1.00000
  U6 U 0.80966 0.80966 0.43371 1.00000
  U7 U 0.22784 0.22784 0.90396 1.00000
  U8 U 0.93816 0.93816 0.46395 1.00000
  U9 U 0.62549 0.62549 0.70420 1.00000
  U10 U 0.07036 0.07036 0.16940 1.00000
  U11 U 0.35532 0.35532 0.27688 1.00000
  U12 U 0.07021 0.07021 0.86116 1.00000
  U13 U 0.92927 0.92927 0.77902 1.00000
  U14 U 0.35514 0.35514 0.95842 1.00000
  Ir1 Ir 0.21635 0.21635 0.56593 1.00000
  Ir2 Ir 0.35359 0.35359 0.62074 1.00000
  Ir3 Ir 0.92466 0.92466 0.11628 1.00000
  Ir4 Ir 0.77930 0.77930 0.13032 1.00000
  Ir5 Ir 0.07274 0.07274 0.52861 1.00000
  Ir6 Ir 0.65359 0.65359 0.01845 1.00000
获取直接链接