Sm(CuI2)3

Alexandria ALEX

Alex-ID: agm071246905 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Sm(CuI2)3

Alex-ID

agm071246905

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,206.71

Å³

晶胞参数 a

13.0191

晶胞参数 b

13.0191

晶胞参数 c

13.0191

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm(CuI2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0906

eV/atom

形成能

-0.5549

eV/atom

校正后总能量

-128.2111

原始总能量

-128.2111

电子结构

间接带隙

1.6034

直接带隙

1.6092

费米能级态密度

-0.0007

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_2658_spg212

分解产物

Cu3I4 SmI3 Cu

计算时间

2024-08-15 22:39:43.313227

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: agm071246905).

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 agm071246905
data_agm071246905
_cell_length_a     13.01912
_cell_length_b     13.01912
_cell_length_c     13.01912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2206.70580
_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 0.62500 0.62500 0.62500 1.00000
  Sm2 Sm 0.87500 0.37500 0.12500 1.00000
  Sm3 Sm 0.37500 0.12500 0.87500 1.00000
  Sm4 Sm 0.12500 0.87500 0.37500 1.00000
  Cu1 Cu 0.62500 0.45454 0.79546 1.00000
  Cu2 Cu 0.87500 0.54546 0.29546 1.00000
  Cu3 Cu 0.37500 0.95454 0.70454 1.00000
  Cu4 Cu 0.12500 0.04546 0.20454 1.00000
  Cu5 Cu 0.79546 0.62500 0.45454 1.00000
  Cu6 Cu 0.29546 0.87500 0.54546 1.00000
  Cu7 Cu 0.70454 0.37500 0.95454 1.00000
  Cu8 Cu 0.20454 0.12500 0.04546 1.00000
  Cu9 Cu 0.45454 0.79546 0.62500 1.00000
  Cu10 Cu 0.54546 0.29546 0.87500 1.00000
  Cu11 Cu 0.95454 0.70454 0.37500 1.00000
  Cu12 Cu 0.04546 0.20454 0.12500 1.00000
  I1 I 0.38196 0.62146 0.62118 1.00000
  I2 I 0.11804 0.37854 0.12118 1.00000
  I3 I 0.61804 0.12146 0.87882 1.00000
  I4 I 0.88196 0.87854 0.37882 1.00000
  I5 I 0.62118 0.38196 0.62146 1.00000
  I6 I 0.12118 0.11804 0.37854 1.00000
  I7 I 0.87882 0.61804 0.12146 1.00000
  I8 I 0.37882 0.88196 0.87854 1.00000
  I9 I 0.62146 0.62118 0.38196 1.00000
  I10 I 0.37854 0.12118 0.11804 1.00000
  I11 I 0.12146 0.87882 0.61804 1.00000
  I12 I 0.87854 0.37882 0.88196 1.00000
  I13 I 0.87146 0.13196 0.12882 1.00000
  I14 I 0.62854 0.86804 0.62882 1.00000
  I15 I 0.37146 0.36804 0.87118 1.00000
  I16 I 0.12854 0.63196 0.37118 1.00000
  I17 I 0.63196 0.37118 0.12854 1.00000
  I18 I 0.36804 0.87118 0.37146 1.00000
  I19 I 0.86804 0.62882 0.62854 1.00000
  I20 I 0.13196 0.12882 0.87146 1.00000
  I21 I 0.87118 0.37146 0.36804 1.00000
  I22 I 0.37118 0.12854 0.63196 1.00000
  I23 I 0.12882 0.87146 0.13196 1.00000
  I24 I 0.62882 0.62854 0.86804 1.00000

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