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Tm12Cu6Ag

Alexandria ALEX

Alex-ID: agm006128902 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Tm12Cu6Ag
Alex-ID
agm006128902
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
448.77
ų
晶胞参数 a
8.3538
Å
晶胞参数 b
8.3538
Å
晶胞参数 c
8.3538
Å
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
Tm12Cu6Ag
Tm
12.00 · 63.2%
Cu
6.00 · 31.6%
Ag
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
-0.1633
eV/atom
校正后总能量
-84.5710
eV
原始总能量
-84.5710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.5388
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_79_spg148

分解产物

Tm5Cu4Ag TmCu Tm

计算时间

2023-08-25 17:18:04.188742

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: agm006128902).

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 agm006128902
data_agm006128902
_cell_length_a     8.35377
_cell_length_b     8.35377
_cell_length_c     8.35377
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       448.77205
_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 0.29238 0.10426 0.81188 1.00000
  Tm2 Tm 0.29238 0.48050 0.18812 1.00000
  Tm3 Tm 0.70762 0.51950 0.81188 1.00000
  Tm4 Tm 0.70762 0.89574 0.18812 1.00000
  Tm5 Tm 0.10426 0.81188 0.29238 1.00000
  Tm6 Tm 0.48050 0.18812 0.29238 1.00000
  Tm7 Tm 0.51950 0.81188 0.70762 1.00000
  Tm8 Tm 0.89574 0.18812 0.70762 1.00000
  Tm9 Tm 0.81188 0.29238 0.10426 1.00000
  Tm10 Tm 0.18812 0.29238 0.48050 1.00000
  Tm11 Tm 0.81188 0.70762 0.51950 1.00000
  Tm12 Tm 0.18812 0.70762 0.89574 1.00000
  Cu1 Cu 0.37405 0.50000 0.87405 1.00000
  Cu2 Cu 0.62595 0.50000 0.12595 1.00000
  Cu3 Cu 0.50000 0.87405 0.37405 1.00000
  Cu4 Cu 0.50000 0.12595 0.62595 1.00000
  Cu5 Cu 0.87405 0.37405 0.50000 1.00000
  Cu6 Cu 0.12595 0.62595 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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