Sm3Zn(Si3Rh)2

Alexandria ALEX

Alex-ID: agm004665387 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Sm3Zn(Si3Rh)2

Alex-ID

agm004665387

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

229.13

Å³

晶胞参数 a

5.3676

晶胞参数 b

5.3676

晶胞参数 c

9.1831

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

Sm3Zn(Si3Rh)2

3.00 · 25.0%

1.00 · 8.3%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.4398

eV/atom

形成能

-0.3892

eV/atom

校正后总能量

-67.3602

原始总能量

-67.3602

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.6448

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_162_spg164

分解产物

SmZn3Si SmSi3Rh Sm2ZnSi3 Sm2Si5Rh3

计算时间

2022-06-29 17:58:45.345703

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: agm004665387).

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 agm004665387
data_agm004665387
_cell_length_a     5.36757
_cell_length_b     5.36757
_cell_length_c     9.18312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.12715
_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
  Sm1 Sm 0.33333 0.66667 0.58236 1.00000
  Sm2 Sm 0.66667 0.33333 0.41764 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.66089 0.83044 0.27454 1.00000
  Si2 Si 0.16956 0.33911 0.27454 1.00000
  Si3 Si 0.16956 0.83044 0.27454 1.00000
  Si4 Si 0.83044 0.66089 0.72546 1.00000
  Si5 Si 0.33911 0.16956 0.72546 1.00000
  Si6 Si 0.83044 0.16956 0.72546 1.00000
  Rh1 Rh 0.66667 0.33333 0.92593 1.00000
  Rh2 Rh 0.33333 0.66667 0.07407 1.00000

获取直接链接