Na2(Ge2Rh3)3

Alexandria ALEX

Alex-ID: agm005653685 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Na2(Ge2Rh3)3

Alex-ID

agm005653685

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

311.89

Å³

晶胞参数 a

5.6742

晶胞参数 b

5.6742

晶胞参数 c

11.1858

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

Na2(Ge2Rh3)3

2.00 · 11.8%

6.00 · 35.3%

9.00 · 52.9%

能量与稳定性

凸包上方能量

0.2306

eV/atom

形成能

-0.2700

eV/atom

校正后总能量

-101.0953

原始总能量

-101.0953

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7938

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C9_22_spg191

分解产物

Na2Ge7Rh12 Na(Ge2Rh3)2 NaGeRh

计算时间

2023-06-18 20:22:38.610939

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: agm005653685).

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 agm005653685
data_agm005653685
_cell_length_a     5.67417
_cell_length_b     5.67417
_cell_length_c     11.18584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.89131
_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
  Na1 Na 0.00000 0.00000 0.68547 1.00000
  Na2 Na 0.00000 0.00000 0.31453 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.33333 0.66667 0.66631 1.00000
  Ge4 Ge 0.66667 0.33333 0.66631 1.00000
  Ge5 Ge 0.66667 0.33333 0.33369 1.00000
  Ge6 Ge 0.33333 0.66667 0.33369 1.00000
  Rh1 Rh 0.50000 0.00000 0.83276 1.00000
  Rh2 Rh 0.00000 0.50000 0.83276 1.00000
  Rh3 Rh 0.50000 0.50000 0.83276 1.00000
  Rh4 Rh 0.50000 0.00000 0.16724 1.00000
  Rh5 Rh 0.00000 0.50000 0.16724 1.00000
  Rh6 Rh 0.50000 0.50000 0.16724 1.00000
  Rh7 Rh 0.50000 0.00000 0.50000 1.00000
  Rh8 Rh 0.00000 0.50000 0.50000 1.00000
  Rh9 Rh 0.50000 0.50000 0.50000 1.00000

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