Sm(Y6Tm)2

Alexandria ALEX

Alex-ID: agm005773113 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式

Sm(Y6Tm)2

Alex-ID

agm005773113

元素数

位点数

空间群

Cmme (#67)

晶系

orthorhombic

体积

989.98

Å³

晶胞参数 a

6.6770

晶胞参数 b

6.6770

晶胞参数 c

24.6815

α 角

90.00

β 角

90.00

γ 角

115.88

组成

元素组成（原子分数）

组成信息

化学式

Sm(Y6Tm)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1853

eV/atom

形成能

0.1787

eV/atom

校正后总能量

-177.0869

原始总能量

-177.0869

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

57.4227

总磁矩

-0.0758

μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

Y5Tm SmY2

计算时间

2023-07-20 10:51:52.583160

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: agm005773113).

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 agm005773113
data_agm005773113
_cell_length_a     6.67700
_cell_length_b     6.67700
_cell_length_c     24.68148
_cell_angle_alpha  90.00172
_cell_angle_beta   90.00171
_cell_angle_gamma  115.88272
_cell_volume       989.98000
_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 0.50000 0.00000 0.99970 1.00000
  Sm2 Sm 1.00000 0.50000 0.00030 1.00000
  Y1 Y 0.50000 0.50000 0.79965 1.00000
  Y2 Y 1.00000 1.00000 0.79965 1.00000
  Y3 Y 0.75054 0.74946 0.92171 1.00000
  Y4 Y 0.25031 0.75031 0.86993 1.00000
  Y5 Y 1.00000 1.00000 0.32589 1.00000
  Y6 Y 0.24969 0.74969 0.13007 1.00000
  Y7 Y 0.76037 0.26037 0.58819 1.00000
  Y8 Y 0.50000 0.50000 0.32589 1.00000
  Y9 Y 0.24946 0.25054 0.92171 1.00000
  Y10 Y 0.74946 0.75054 0.07829 1.00000
  Y11 Y 0.26396 0.23603 0.56122 1.00000
  Y12 Y 0.73963 0.23963 0.41181 1.00000
  Y13 Y 0.00000 0.00000 0.67411 1.00000
  Y14 Y 0.23604 0.26397 0.43878 1.00000
  Y15 Y 0.25054 0.24946 0.07829 1.00000
  Y16 Y 0.76397 0.73604 0.43878 1.00000
  Y17 Y 0.73603 0.76396 0.56122 1.00000
  Y18 Y 0.00000 0.00000 0.20035 1.00000
  Y19 Y 0.23963 0.73963 0.58819 1.00000
  Y20 Y 0.50000 0.50000 0.67411 1.00000
  Y21 Y 0.74969 0.24969 0.86993 1.00000
  Y22 Y 0.50000 0.50000 0.20035 1.00000
  Y23 Y 0.26037 0.76037 0.41181 1.00000
  Y24 Y 0.75031 0.25031 0.13007 1.00000
  Tm1 Tm 0.50000 1.00000 0.26595 1.00000
  Tm2 Tm 1.00000 0.50000 0.26864 1.00000
  Tm3 Tm 0.00000 0.50000 0.73405 1.00000
  Tm4 Tm 0.50000 0.00000 0.73136 1.00000

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