Tm3Sc5Sn2

Alexandria ALEX

Alex-ID: agm003344232 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Tm3Sc5Sn2

Alex-ID

agm003344232

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

535.76

Å³

晶胞参数 a

6.0405

晶胞参数 b

9.9903

晶胞参数 c

9.9903

α 角

95.62

β 角

72.40

γ 角

72.40

组成

元素组成（原子分数）

组成信息

化学式

Tm3Sc5Sn2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.3123

eV/atom

形成能

-0.0699

eV/atom

校正后总能量

-107.5540

原始总能量

-107.5540

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

24.6556

总磁矩

1.2622

μB

其他信息

原型 ID

A2B3C5_101_spg72

分解产物

Tm3Sc2Sn3 Tm Sc

计算时间

2022-02-02 13:33:14.219558

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: agm003344232).

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 agm003344232
data_agm003344232
_cell_length_a     6.04053
_cell_length_b     9.99034
_cell_length_c     9.99034
_cell_angle_alpha  95.62071
_cell_angle_beta   72.40310
_cell_angle_gamma  72.40306
_cell_volume       535.75887
_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
  Tm1 Tm 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.38271 0.34066 0.89391 1.00000
  Tm4 Tm 0.61729 0.65934 0.10609 1.00000
  Tm5 Tm 0.88271 0.89391 0.34066 1.00000
  Tm6 Tm 0.11729 0.10609 0.65934 1.00000
  Sc1 Sc 0.25000 0.50000 0.50000 1.00000
  Sc2 Sc 0.75000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50753 0.74247 0.74247 1.00000
  Sc4 Sc 0.99247 0.25753 0.25753 1.00000
  Sc5 Sc 0.49247 0.25753 0.25753 1.00000
  Sc6 Sc 0.00753 0.74247 0.74247 1.00000
  Sc7 Sc 0.10896 0.55115 0.23093 1.00000
  Sc8 Sc 0.89104 0.44885 0.76907 1.00000
  Sc9 Sc 0.60896 0.23093 0.55115 1.00000
  Sc10 Sc 0.39104 0.76907 0.44885 1.00000
  Sn1 Sn 0.14930 0.70029 0.00110 1.00000
  Sn2 Sn 0.85070 0.29971 0.99890 1.00000
  Sn3 Sn 0.64930 0.00110 0.70029 1.00000
  Sn4 Sn 0.35070 0.99890 0.29971 1.00000

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