Y2(SbRh3)3

Alexandria ALEX

Alex-ID: agm024686875 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Y2(SbRh3)3

Alex-ID

agm024686875

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

490.37

Å³

晶胞参数 a

7.8997

晶胞参数 b

7.9612

晶胞参数 c

10.1520

α 角

66.90

β 角

66.41

γ 角

59.71

组成

元素组成（原子分数）

组成信息

化学式

Y2(SbRh3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0030

eV/atom

形成能

-0.5778

eV/atom

校正后总能量

-199.0924

原始总能量

-199.0924

电子结构

间接带隙

0.0000

直接带隙

0.0204

费米能级态密度

24.0808

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B3C9_16_spg15

分解产物

Y2(SbRh3)3

计算时间

2025-01-03 21:19:48

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: agm024686875).

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 agm024686875
data_agm024686875
_cell_length_a     7.89967
_cell_length_b     7.96120
_cell_length_c     10.15199
_cell_angle_alpha  66.90026
_cell_angle_beta   66.40739
_cell_angle_gamma  59.70914
_cell_volume       490.36765
_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 0.91002 0.75589 0.74977 1.00000
  Y2 Y 0.08998 0.24411 0.25023 1.00000
  Y3 Y 0.59002 0.41532 0.75030 1.00000
  Y4 Y 0.40998 0.58468 0.24970 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.31999 0.81672 0.50440 1.00000
  Sb4 Sb 0.68001 0.18328 0.49560 1.00000
  Sb5 Sb 0.18011 0.64125 0.99533 1.00000
  Sb6 Sb 0.81989 0.35875 0.00467 1.00000
  Rh1 Rh 0.45089 0.07987 0.74304 1.00000
  Rh2 Rh 0.54911 0.92013 0.25696 1.00000
  Rh3 Rh 0.04862 0.27424 0.75705 1.00000
  Rh4 Rh 0.95138 0.72576 0.24295 1.00000
  Rh5 Rh 0.19766 0.35760 0.91363 1.00000
  Rh6 Rh 0.80234 0.64240 0.08637 1.00000
  Rh7 Rh 0.30218 0.46897 0.58630 1.00000
  Rh8 Rh 0.69782 0.53103 0.41370 1.00000
  Rh9 Rh 0.25010 0.88777 0.74984 1.00000
  Rh10 Rh 0.74990 0.11223 0.25016 1.00000
  Rh11 Rh 0.85512 0.01849 0.94037 1.00000
  Rh12 Rh 0.14488 0.98151 0.05963 1.00000
  Rh13 Rh 0.64481 0.81412 0.55961 1.00000
  Rh14 Rh 0.35519 0.18588 0.44039 1.00000
  Rh15 Rh 0.97221 0.13794 0.58655 1.00000
  Rh16 Rh 0.02779 0.86206 0.41345 1.00000
  Rh17 Rh 0.52785 0.69669 0.91341 1.00000
  Rh18 Rh 0.47215 0.30331 0.08659 1.00000

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