Sm4YIn5

Alexandria ALEX

Alex-ID: agm064166649 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Sm4YIn5

Alex-ID

agm064166649

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

278.63

Å³

晶胞参数 a

11.4437

晶胞参数 b

11.4437

晶胞参数 c

11.4437

α 角

27.32

β 角

27.32

γ 角

27.32

组成

元素组成（原子分数）

组成信息

化学式

Sm4YIn5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0045

eV/atom

形成能

-0.4722

eV/atom

校正后总能量

-43.9276

原始总能量

-43.9276

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.4630

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_169_spg166

分解产物

Sm3YIn4 Sm5YIn6

计算时间

2024-11-13 23:30:08.363302

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: agm064166649).

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 agm064166649
data_agm064166649
_cell_length_a     11.44373
_cell_length_b     11.44373
_cell_length_c     11.44373
_cell_angle_alpha  27.32358
_cell_angle_beta   27.32358
_cell_angle_gamma  27.32358
_cell_volume       278.63376
_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 0.80035 0.80035 0.80035 1.00000
  Sm2 Sm 0.60054 0.60054 0.60054 1.00000
  Sm3 Sm 0.39946 0.39946 0.39946 1.00000
  Sm4 Sm 0.19965 0.19965 0.19965 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.09918 0.09918 0.09918 1.00000
  In2 In 0.90082 0.90082 0.90082 1.00000
  In3 In 0.69967 0.69967 0.69967 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  In5 In 0.30033 0.30033 0.30033 1.00000

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