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Tm4AlGe4Os

Alexandria ALEX

Alex-ID: agm022056599 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm4AlGe4Os
Alex-ID
agm022056599
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
407.07
ų
晶胞参数 a
10.1700
Å
晶胞参数 b
10.1700
Å
晶胞参数 c
9.9785
Å
α 角
75.15
°
β 角
75.15
°
γ 角
24.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4AlGe4Os
Tm
8.00 · 40.0%
Al
2.00 · 10.0%
Ge
8.00 · 40.0%
Os
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0461
eV/atom
形成能
-0.7179
eV/atom
校正后总能量
-117.0199
eV
原始总能量
-117.0199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
9.4692
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D4_11_spg12

分解产物

TmGeOs Al2Os TmGe

计算时间

2024-10-02 16:59:30.182210

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: agm022056599).

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 agm022056599
data_agm022056599
_cell_length_a     10.16999
_cell_length_b     10.16999
_cell_length_c     9.97850
_cell_angle_alpha  75.15071
_cell_angle_beta   75.15071
_cell_angle_gamma  24.12351
_cell_volume       407.06765
_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 0.27893 0.27893 0.33994 1.00000
  Tm2 Tm 0.72107 0.72107 0.66006 1.00000
  Tm3 Tm 0.37462 0.37462 0.99184 1.00000
  Tm4 Tm 0.62538 0.62538 0.00816 1.00000
  Tm5 Tm 0.37471 0.37471 0.64243 1.00000
  Tm6 Tm 0.62529 0.62529 0.35757 1.00000
  Tm7 Tm 0.54147 0.54147 0.72313 1.00000
  Tm8 Tm 0.45853 0.45853 0.27687 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.05775 0.05775 0.22087 1.00000
  Ge2 Ge 0.94225 0.94225 0.77913 1.00000
  Ge3 Ge 0.12849 0.12849 0.81297 1.00000
  Ge4 Ge 0.87151 0.87151 0.18703 1.00000
  Ge5 Ge 0.13958 0.13958 0.54417 1.00000
  Ge6 Ge 0.86042 0.86042 0.45583 1.00000
  Ge7 Ge 0.80636 0.80636 0.85305 1.00000
  Ge8 Ge 0.19364 0.19364 0.14695 1.00000
  Os1 Os 0.24198 0.24198 0.88387 1.00000
  Os2 Os 0.75802 0.75802 0.11613 1.00000
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