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Ti3TcGe3

Alexandria ALEX

Alex-ID: agm003549802 · 空间群: R3m (#160)

基础信息

化学式
Ti3TcGe3
Alex-ID
agm003549802
元素数
3
位点数
7
空间群
R3m (#160)
晶系
trigonal
体积
118.45
ų
晶胞参数 a
5.3125
Å
晶胞参数 b
5.3741
Å
晶胞参数 c
5.3741
Å
α 角
109.70
°
β 角
109.24
°
γ 角
109.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3TcGe3
Ti
3.00 · 42.9%
Tc
1.00 · 14.3%
Ge
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.3739
eV/atom
形成能
-0.2466
eV/atom
校正后总能量
-49.6287
eV
原始总能量
-49.6287
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
4.8189
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_286_spg166

分解产物

Ti5Ge4 TiTcGe TiGe2

计算时间

2022-04-04 11:12:00.893699

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: agm003549802).

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 agm003549802
data_agm003549802
_cell_length_a     5.31252
_cell_length_b     5.37414
_cell_length_c     5.37414
_cell_angle_alpha  109.70233
_cell_angle_beta   109.23911
_cell_angle_gamma  109.23911
_cell_volume       118.44961
_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
  Ti1 Ti 0.57116 0.60775 0.60775 1.00000
  Ti2 Ti 0.96342 1.00000 0.39225 1.00000
  Ti3 Ti 0.96342 0.39225 1.00000 1.00000
  Tc1 Tc 0.51775 0.00000 0.00000 1.00000
  Ge1 Ge 0.01637 0.54492 0.54492 1.00000
  Ge2 Ge 0.47144 1.00000 0.45508 1.00000
  Ge3 Ge 0.47144 0.45508 1.00000 1.00000
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