Sm2Dy5In2

Alexandria ALEX

Alex-ID: agm009770143 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sm2Dy5In2

Alex-ID

agm009770143

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

273.33

Å³

晶胞参数 a

6.6362

晶胞参数 b

6.6362

晶胞参数 c

12.0213

α 角

72.39

β 角

72.39

γ 角

32.96

组成

元素组成（原子分数）

组成信息

化学式

Sm2Dy5In2

2.00 · 22.2%

5.00 · 55.6%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0412

eV/atom

形成能

-0.1921

eV/atom

校正后总能量

-39.7335

原始总能量

-39.7335

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.2237

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_487_spg12

分解产物

Dy2In SmDy5 Sm5DyIn2

计算时间

2024-03-26 18:48:04

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: agm009770143).

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 agm009770143
data_agm009770143
_cell_length_a     6.63616
_cell_length_b     6.63616
_cell_length_c     12.02127
_cell_angle_alpha  72.39188
_cell_angle_beta   72.39188
_cell_angle_gamma  32.96199
_cell_volume       273.32939
_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 0.98635 0.98635 0.34164 1.00000
  Sm2 Sm 0.01365 0.01365 0.65836 1.00000
  Dy1 Dy 0.31598 0.31598 0.87768 1.00000
  Dy2 Dy 0.68402 0.68402 0.12232 1.00000
  Dy3 Dy 0.69234 0.69234 0.41333 1.00000
  Dy4 Dy 0.30766 0.30766 0.58667 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.35577 0.35577 0.20309 1.00000
  In2 In 0.64423 0.64423 0.79691 1.00000

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