Y2Ga2GeRh5

Alexandria ALEX

Alex-ID: agm005129725 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Y2Ga2GeRh5

Alex-ID

agm005129725

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

336.20

Å³

晶胞参数 a

3.5228

晶胞参数 b

9.7692

晶胞参数 c

9.7692

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2Ga2GeRh5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-0.7845

eV/atom

校正后总能量

-136.4077

原始总能量

-136.4077

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.1846

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

YGaRh2 Y3Ge4Rh7 GaRh

计算时间

2022-07-14 19:22:14.361698

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: agm005129725).

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 agm005129725
data_agm005129725
_cell_length_a     3.52279
_cell_length_b     9.76919
_cell_length_c     9.76919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.20493
_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
  Y1 Y 0.00000 0.67310 0.17310 1.00000
  Y2 Y 0.00000 0.32690 0.82690 1.00000
  Y3 Y 0.00000 0.17310 0.32690 1.00000
  Y4 Y 0.00000 0.82690 0.67310 1.00000
  Ga1 Ga 0.00000 0.12543 0.62543 1.00000
  Ga2 Ga 0.00000 0.87457 0.37457 1.00000
  Ga3 Ga 0.00000 0.62543 0.87457 1.00000
  Ga4 Ga 0.00000 0.37457 0.12543 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20031 0.06634 1.00000
  Rh2 Rh 0.50000 0.79969 0.93366 1.00000
  Rh3 Rh 0.50000 0.06634 0.79969 1.00000
  Rh4 Rh 0.50000 0.70031 0.43366 1.00000
  Rh5 Rh 0.50000 0.93366 0.20031 1.00000
  Rh6 Rh 0.50000 0.29969 0.56634 1.00000
  Rh7 Rh 0.50000 0.56634 0.70031 1.00000
  Rh8 Rh 0.50000 0.43366 0.29969 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000

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