Sm(YTm6)2

Alexandria ALEX

Alex-ID: agm005773045 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Sm(YTm6)2

Alex-ID

agm005773045

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

921.89

Å³

晶胞参数 a

6.4757

晶胞参数 b

6.4772

晶胞参数 c

24.9675

α 角

88.67

β 角

101.62

γ 角

64.90

组成

元素组成（原子分数）

组成信息

化学式

Sm(YTm6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0620

eV/atom

形成能

0.0564

eV/atom

校正后总能量

-140.9245

原始总能量

-140.9245

电子结构

间接带隙

0.0000

直接带隙

0.0028

费米能级态密度

59.9446

总磁矩

0.0147

μB

其他信息

原型 ID

AB2C12_95_spg71

分解产物

YTm7 Sm2Tm7 YTm2

计算时间

2023-07-18 15:15:37.764847

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: agm005773045).

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 agm005773045
data_agm005773045
_cell_length_a     6.47568
_cell_length_b     6.47720
_cell_length_c     24.96753
_cell_angle_alpha  88.66687
_cell_angle_beta   101.62321
_cell_angle_gamma  64.89864
_cell_volume       921.88845
_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 0.50012 0.99978 0.99999 1.00000
  Sm2 Sm 0.99988 0.50022 0.00001 1.00000
  Y1 Y 0.52440 0.11486 0.27547 1.00000
  Y2 Y 0.02438 0.61487 0.27546 1.00000
  Y3 Y 0.97560 0.38514 0.72453 1.00000
  Y4 Y 0.47562 0.88513 0.72454 1.00000
  Tm1 Tm 0.55848 0.34712 0.80725 1.00000
  Tm2 Tm 0.05855 0.84711 0.80730 1.00000
  Tm3 Tm 0.61554 0.81868 0.86456 1.00000
  Tm4 Tm 0.43416 0.53347 0.93330 1.00000
  Tm5 Tm 0.08126 0.08600 0.33287 1.00000
  Tm6 Tm 0.06584 0.96653 0.06670 1.00000
  Tm7 Tm 0.54316 0.22849 0.54127 1.00000
  Tm8 Tm 0.58118 0.58613 0.33279 1.00000
  Tm9 Tm 0.11558 0.31865 0.86454 1.00000
  Tm10 Tm 0.88446 0.68132 0.13544 1.00000
  Tm11 Tm 0.09888 0.19985 0.59707 1.00000
  Tm12 Tm 0.95684 0.27151 0.45873 1.00000
  Tm13 Tm 0.91882 0.91387 0.66721 1.00000
  Tm14 Tm 0.40112 0.30015 0.40293 1.00000
  Tm15 Tm 0.38442 0.18135 0.13546 1.00000
  Tm16 Tm 0.90095 0.80001 0.40293 1.00000
  Tm17 Tm 0.59905 0.69999 0.59707 1.00000
  Tm18 Tm 0.94152 0.15288 0.19275 1.00000
  Tm19 Tm 0.04319 0.72846 0.54127 1.00000
  Tm20 Tm 0.41874 0.41400 0.66713 1.00000
  Tm21 Tm 0.93419 0.03357 0.93327 1.00000
  Tm22 Tm 0.44145 0.65289 0.19270 1.00000
  Tm23 Tm 0.45681 0.77154 0.45873 1.00000
  Tm24 Tm 0.56581 0.46643 0.06673 1.00000

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