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Tc(GeRu)2

Alexandria ALEX

Alex-ID: agm002923331 · 空间群: I4/mmm (#139)

基础信息

化学式
Tc(GeRu)2
Alex-ID
agm002923331
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
79.84
ų
晶胞参数 a
3.6360
Å
晶胞参数 b
3.6360
Å
晶胞参数 c
6.5634
Å
α 角
73.92
°
β 角
73.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tc(GeRu)2
Ru
2.00 · 40.0%
Ge
2.00 · 40.0%
Tc
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.6730
eV/atom
形成能
0.4172
eV/atom
校正后总能量
-36.0666
eV
原始总能量
-36.0666
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
5.0010
总磁矩
2.5180
μB

其他信息

原型 ID

AB2C2_5_spg139

分解产物

Tc5Ru2 Ge3Ru2 TcRu

计算时间

2023-03-25 18:56:20.251651

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: agm002923331).

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 agm002923331
data_agm002923331
_cell_length_a     3.63602
_cell_length_b     3.63602
_cell_length_c     6.56342
_cell_angle_alpha  73.91928
_cell_angle_beta   73.91928
_cell_angle_gamma  90.00000
_cell_volume       79.83814
_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
  Ru1 Ru 0.39601 0.39601 0.20797 1.00000
  Ru2 Ru 0.60399 0.60399 0.79203 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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