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Tm7Sc3Al4

Alexandria ALEX

Alex-ID: agm010054936 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm7Sc3Al4
Alex-ID
agm010054936
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
346.83
ų
晶胞参数 a
8.8885
Å
晶胞参数 b
8.8885
Å
晶胞参数 c
10.7010
Å
α 角
52.25
°
β 角
52.25
°
γ 角
32.16
°

组成

元素组成（原子分数）
组成信息
化学式
Tm7Sc3Al4
Tm
7.00 · 50.0%
Sc
3.00 · 21.4%
Al
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0779
eV/atom
形成能
-0.1947
eV/atom
校正后总能量
-68.0026
eV
原始总能量
-68.0026
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0362
eV
费米能级态密度
15.5357
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C7_52_spg12

分解产物

Sc2Al Tm2Al Tm

计算时间

2024-06-24 11:54:42.108870

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: agm010054936).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010054936
data_agm010054936
_cell_length_a     8.88850
_cell_length_b     8.88850
_cell_length_c     10.70102
_cell_angle_alpha  52.24533
_cell_angle_beta   52.24533
_cell_angle_gamma  32.16079
_cell_volume       346.82825
_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 0.08893 0.08893 0.21148 1.00000
  Tm2 Tm 0.66618 0.66618 0.90942 1.00000
  Tm3 Tm 0.23484 0.23484 0.63158 1.00000
  Tm4 Tm 0.91107 0.91107 0.78852 1.00000
  Tm5 Tm 0.76516 0.76516 0.36842 1.00000
  Tm6 Tm 0.00000 0.00000 0.00000 1.00000
  Tm7 Tm 0.33382 0.33382 0.09058 1.00000
  Sc1 Sc 0.56164 0.56164 0.73236 1.00000
  Sc2 Sc 0.43836 0.43836 0.26764 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.12615 0.12615 0.47167 1.00000
  Al2 Al 0.87385 0.87385 0.52833 1.00000
  Al3 Al 0.70949 0.70949 0.14753 1.00000
  Al4 Al 0.29051 0.29051 0.85247 1.00000
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