Tm3Cu3(SnSb)2

Alexandria ALEX

Alex-ID: agm016025909 · 空间群: I2_13 (#199)

Alexandria Database API

基础信息

化学式

Tm3Cu3(SnSb)2

Alex-ID

agm016025909

元素数

位点数

空间群

I2_13 (#199)

晶系

cubic

体积

434.79

Å³

晶胞参数 a

8.2661

晶胞参数 b

8.2661

晶胞参数 c

8.2661

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Tm3Cu3(SnSb)2

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0557

eV/atom

形成能

-0.5408

eV/atom

校正后总能量

-95.1053

原始总能量

-95.1053

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2325

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D3_5_spg199

分解产物

TmCuSn Sn TmSb Cu

计算时间

2024-12-17 12:02:12

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: agm016025909).

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 agm016025909
data_agm016025909
_cell_length_a     8.26607
_cell_length_b     8.26607
_cell_length_c     8.26607
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       434.78574
_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 0.37394 0.25000 0.62394 1.00000
  Tm2 Tm 0.12606 0.75000 0.87606 1.00000
  Tm3 Tm 0.62394 0.37394 0.25000 1.00000
  Tm4 Tm 0.87606 0.12606 0.75000 1.00000
  Tm5 Tm 0.25000 0.62394 0.37394 1.00000
  Tm6 Tm 0.75000 0.87606 0.12606 1.00000
  Cu1 Cu 0.87379 0.25000 0.12379 1.00000
  Cu2 Cu 0.62621 0.75000 0.37621 1.00000
  Cu3 Cu 0.12379 0.87379 0.25000 1.00000
  Cu4 Cu 0.37621 0.62621 0.75000 1.00000
  Cu5 Cu 0.25000 0.12379 0.87379 1.00000
  Cu6 Cu 0.75000 0.37621 0.62621 1.00000
  Sn1 Sn 0.34620 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.34620 1.00000
  Sn3 Sn 0.00000 0.34620 0.50000 1.00000
  Sn4 Sn 0.15380 0.15380 0.15380 1.00000
  Sb1 Sb 0.50000 0.00000 0.84622 1.00000
  Sb2 Sb 0.84622 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.84622 0.50000 1.00000
  Sb4 Sb 0.65378 0.65378 0.65378 1.00000

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