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Tm2Al6Si3Ag2

Alexandria ALEX

Alex-ID: agm009188769 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式
Tm2Al6Si3Ag2
Alex-ID
agm009188769
元素数
4
位点数
13
空间群
I4mm (#107)
晶系
tetragonal
体积
240.51
ų
晶胞参数 a
15.2348
Å
晶胞参数 b
15.2348
Å
晶胞参数 c
15.2348
Å
α 角
164.88
°
β 角
164.88
°
γ 角
21.44
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Al6Si3Ag2
Tm
2.00 · 15.4%
Al
6.00 · 46.2%
Si
3.00 · 23.1%
Ag
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
-0.1992
eV/atom
校正后总能量
-55.9773
eV
原始总能量
-55.9773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1249
eV
费米能级态密度
6.1497
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D6_7_spg107

分解产物

AlAg Al2Ag Tm2Al3Si2 Si

计算时间

2024-05-01 21:58:22.375668

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: agm009188769).

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 agm009188769
data_agm009188769
_cell_length_a     15.23478
_cell_length_b     15.23478
_cell_length_c     15.23478
_cell_angle_alpha  164.88119
_cell_angle_beta   164.88119
_cell_angle_gamma  21.44420
_cell_volume       240.50730
_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 0.16421 0.16421 0.00000 1.00000
  Tm2 Tm 0.84054 0.84054 0.00000 1.00000
  Al1 Al 0.05749 0.55749 0.50000 1.00000
  Al2 Al 0.55749 0.05749 0.50000 1.00000
  Al3 Al 0.94077 0.44077 0.50000 1.00000
  Al4 Al 0.44077 0.94077 0.50000 1.00000
  Al5 Al 0.25048 0.75048 0.50000 1.00000
  Al6 Al 0.75048 0.25048 0.50000 1.00000
  Si1 Si 0.38622 0.38622 0.00000 1.00000
  Si2 Si 0.69520 0.69520 0.00000 1.00000
  Si3 Si 0.30505 0.30505 0.00000 1.00000
  Ag1 Ag 0.99819 0.99819 0.00000 1.00000
  Ag2 Ag 0.61310 0.61310 0.00000 1.00000
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