Sm3RuI3

Alexandria ALEX

Alex-ID: agm049501433 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Sm3RuI3

Alex-ID

agm049501433

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

943.70

Å³

晶胞参数 a

10.7025

晶胞参数 b

10.7025

晶胞参数 c

10.7025

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sm3RuI3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0418

eV/atom

形成能

-0.9557

eV/atom

校正后总能量

-139.1480

原始总能量

-139.1480

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

20.3874

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

Sm3RuI3

计算时间

2025-03-07 08:23:01

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: agm049501433).

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 agm049501433
data_agm049501433
_cell_length_a     10.70249
_cell_length_b     10.70249
_cell_length_c     10.70249
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       943.69651
_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 0.47733 0.22733 0.45465 1.00000
  Sm2 Sm 0.22733 0.27267 0.75000 1.00000
  Sm3 Sm 0.02267 0.47733 0.75000 1.00000
  Sm4 Sm 0.45465 0.47733 0.22733 1.00000
  Sm5 Sm 0.75000 0.22733 0.27267 1.00000
  Sm6 Sm 0.27267 0.02267 0.04535 1.00000
  Sm7 Sm 0.04535 0.27267 0.02267 1.00000
  Sm8 Sm 0.75000 0.02267 0.47733 1.00000
  Sm9 Sm 0.22733 0.45465 0.47733 1.00000
  Sm10 Sm 0.47733 0.75000 0.02267 1.00000
  Sm11 Sm 0.02267 0.04535 0.27267 1.00000
  Sm12 Sm 0.27267 0.75000 0.22733 1.00000
  Ru1 Ru 0.25000 0.25000 0.25000 1.00000
  Ru2 Ru 0.00000 0.25000 0.50000 1.00000
  Ru3 Ru 0.25000 0.50000 0.00000 1.00000
  Ru4 Ru 0.50000 0.00000 0.25000 1.00000
  I1 I 0.75837 0.74163 0.25000 1.00000
  I2 I 0.50837 0.75837 0.51675 1.00000
  I3 I 0.74163 0.99163 0.98325 1.00000
  I4 I 0.25000 0.75837 0.74163 1.00000
  I5 I 0.98325 0.74163 0.99163 1.00000
  I6 I 0.99163 0.50837 0.25000 1.00000
  I7 I 0.51675 0.50837 0.75837 1.00000
  I8 I 0.25000 0.99163 0.50837 1.00000
  I9 I 0.74163 0.25000 0.75837 1.00000
  I10 I 0.99163 0.98325 0.74163 1.00000
  I11 I 0.50837 0.25000 0.99163 1.00000
  I12 I 0.75837 0.51675 0.50837 1.00000

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