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Tm4AlSi4Os

Alexandria ALEX

Alex-ID: agm022010130 · 空间群: C2/m (#12)

基础信息

化学式
Tm4AlSi4Os
Alex-ID
agm022010130
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
386.31
ų
晶胞参数 a
9.9689
Å
晶胞参数 b
9.9689
Å
晶胞参数 c
9.7609
Å
α 角
75.39
°
β 角
104.61
°
γ 角
155.66
°

组成

元素组成(原子分数)
组成信息
化学式
Tm4AlSi4Os
Tm
8.00 · 40.0%
Al
2.00 · 10.0%
Si
8.00 · 40.0%
Os
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.7782
eV/atom
校正后总能量
-124.6705
eV
原始总能量
-124.6705
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
10.1207
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4D4_11_spg12

分解产物

Tm2Si2Os Tm3Al3Si2Os Tm2Si5Os3 TmSi

计算时间

2024-12-20 19:49:12

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: agm022010130).

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 agm022010130
data_agm022010130
_cell_length_a     9.96885
_cell_length_b     9.96885
_cell_length_c     9.76092
_cell_angle_alpha  75.39254
_cell_angle_beta   104.60746
_cell_angle_gamma  155.65698
_cell_volume       386.30510
_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 0.72141 0.27859 0.84331 1.00000
  Tm2 Tm 0.27859 0.72141 0.15669 1.00000
  Tm3 Tm 0.62389 0.37611 0.49163 1.00000
  Tm4 Tm 0.37611 0.62389 0.50837 1.00000
  Tm5 Tm 0.62601 0.37399 0.14178 1.00000
  Tm6 Tm 0.37399 0.62601 0.85822 1.00000
  Tm7 Tm 0.46003 0.53997 0.22649 1.00000
  Tm8 Tm 0.53997 0.46003 0.77351 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.93734 0.06266 0.71952 1.00000
  Si2 Si 0.06266 0.93734 0.28048 1.00000
  Si3 Si 0.86881 0.13119 0.30964 1.00000
  Si4 Si 0.13119 0.86881 0.69036 1.00000
  Si5 Si 0.86402 0.13598 0.05466 1.00000
  Si6 Si 0.13598 0.86402 0.94534 1.00000
  Si7 Si 0.19463 0.80537 0.35568 1.00000
  Si8 Si 0.80537 0.19463 0.64432 1.00000
  Os1 Os 0.75777 0.24223 0.38555 1.00000
  Os2 Os 0.24223 0.75777 0.61445 1.00000
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