U5Ge7Rh9

Alexandria ALEX

Alex-ID: agm009332009 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

U5Ge7Rh9

Alex-ID

agm009332009

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

372.25

Å³

晶胞参数 a

10.3027

晶胞参数 b

10.3027

晶胞参数 c

4.0495

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

U5Ge7Rh9

5.00 · 23.8%

7.00 · 33.3%

9.00 · 42.9%

能量与稳定性

凸包上方能量

0.0269

eV/atom

形成能

-0.5714

eV/atom

校正后总能量

-166.9248

原始总能量

-166.9248

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

30.0571

总磁矩

2.6271

μB

其他信息

原型 ID

A5B7C9_0_spg174

分解产物

U3(GeRh)4 U(Ge2Rh3)2 U2GeRh3

计算时间

2024-04-21 23:41:39.547066

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: agm009332009).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009332009
data_agm009332009
_cell_length_a     10.30272
_cell_length_b     10.30272
_cell_length_c     4.04953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.25335
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.33333 0.66667 0.50000 1.00000
  U3 U 0.90743 0.45194 0.50000 1.00000
  U4 U 0.54451 0.09257 0.50000 1.00000
  U5 U 0.54806 0.45549 0.50000 1.00000
  Ge1 Ge 0.24560 0.18371 0.50000 1.00000
  Ge2 Ge 0.81629 0.06189 0.50000 1.00000
  Ge3 Ge 0.93811 0.75440 0.50000 1.00000
  Ge4 Ge 0.55555 0.67267 0.00000 1.00000
  Ge5 Ge 0.32733 0.88288 0.00000 1.00000
  Ge6 Ge 0.11712 0.44445 0.00000 1.00000
  Ge7 Ge 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.21184 0.92415 0.50000 1.00000
  Rh2 Rh 0.07585 0.28769 0.50000 1.00000
  Rh3 Rh 0.71231 0.78816 0.50000 1.00000
  Rh4 Rh 0.33346 0.40360 0.00000 1.00000
  Rh5 Rh 0.59640 0.92986 0.00000 1.00000
  Rh6 Rh 0.07014 0.66654 0.00000 1.00000
  Rh7 Rh 0.38185 0.15581 0.00000 1.00000
  Rh8 Rh 0.84419 0.22604 0.00000 1.00000
  Rh9 Rh 0.77396 0.61815 0.00000 1.00000

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