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U3Ge3Ir2Rh

Alexandria ALEX

Alex-ID: agm033462011 · 空间群: P-62m (#189)

基础信息

化学式
U3Ge3Ir2Rh
Alex-ID
agm033462011
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
170.45
ų
晶胞参数 a
7.0340
Å
晶胞参数 b
7.0340
Å
晶胞参数 c
3.9779
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
U3Ge3Ir2Rh
U
3.00 · 33.3%
Ge
3.00 · 33.3%
Ir
2.00 · 22.2%
Rh
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.5756
eV/atom
校正后总能量
-77.9706
eV
原始总能量
-77.9706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.4434
总磁矩
6.3091
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

UGeRh UGeIr

计算时间

2024-10-26 19:02:02.414959

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: agm033462011).

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 agm033462011
data_agm033462011
_cell_length_a     7.03401
_cell_length_b     7.03401
_cell_length_c     3.97788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.44666
_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 0.57735 0.57735 0.50000 1.00000
  U2 U 0.00000 0.42265 0.50000 1.00000
  U3 U 0.42265 0.00000 0.50000 1.00000
  Ge1 Ge 0.75337 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.75337 0.00000 1.00000
  Ge3 Ge 0.24663 0.24663 0.00000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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