Zn22Rh3

Alexandria ALEX

Alex-ID: agm007759733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Zn22Rh3

Alex-ID

agm007759733

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

373.70

Å³

晶胞参数 a

7.7532

晶胞参数 b

7.4349

晶胞参数 c

7.8679

α 角

90.00

β 角

107.58

γ 角

118.65

组成

元素组成（原子分数）

组成信息

化学式

Zn22Rh3

22.00 · 88.0%

3.00 · 12.0%

能量与稳定性

凸包上方能量

0.0099

eV/atom

形成能

-0.1871

eV/atom

校正后总能量

-54.8534

原始总能量

-54.8534

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.7064

总磁矩

0.0000

μB

其他信息

原型 ID

A3B22_0_spg12

分解产物

Zn53Rh7 Zn3Rh

计算时间

2024-12-12 11:40:11

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: agm007759733).

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 agm007759733
data_agm007759733
_cell_length_a     7.75324
_cell_length_b     7.43486
_cell_length_c     7.86792
_cell_angle_alpha  90.00426
_cell_angle_beta   107.57520
_cell_angle_gamma  118.65120
_cell_volume       373.69734
_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
  Zn1 Zn 0.07723 0.34534 0.68416 1.00000
  Zn2 Zn 0.92277 0.65466 0.31584 1.00000
  Zn3 Zn 0.92204 0.26724 0.31539 1.00000
  Zn4 Zn 0.07796 0.73276 0.68461 1.00000
  Zn5 Zn 0.00010 0.67914 0.00006 1.00000
  Zn6 Zn 0.99990 0.32086 0.99994 1.00000
  Zn7 Zn 0.66241 0.83068 0.21679 1.00000
  Zn8 Zn 0.33759 0.16932 0.78321 1.00000
  Zn9 Zn 0.95309 0.97664 0.82523 1.00000
  Zn10 Zn 0.04691 0.02336 0.17477 1.00000
  Zn11 Zn 0.70772 0.35378 0.72596 1.00000
  Zn12 Zn 0.29228 0.64622 0.27404 1.00000
  Zn13 Zn 0.37063 0.68532 0.62143 1.00000
  Zn14 Zn 0.62937 0.31468 0.37857 1.00000
  Zn15 Zn 0.68398 0.65988 0.54143 1.00000
  Zn16 Zn 0.31602 0.34012 0.45857 1.00000
  Zn17 Zn 0.31626 0.97626 0.45886 1.00000
  Zn18 Zn 0.68374 0.02374 0.54114 1.00000
  Zn19 Zn 0.61811 0.62149 0.89535 1.00000
  Zn20 Zn 0.38189 0.37851 0.10465 1.00000
  Zn21 Zn 0.38211 0.00336 0.10446 1.00000
  Zn22 Zn 0.61789 0.99664 0.89554 1.00000
  Rh1 Rh 0.31731 0.65853 0.94634 1.00000
  Rh2 Rh 0.68269 0.34147 0.05366 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000

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