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In5Tc

Alexandria ALEX

Alex-ID: agm005462332 · 空间群: Cmmm (#65)

基础信息

化学式
In5Tc
Alex-ID
agm005462332
元素数
2
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
136.70
ų
晶胞参数 a
7.6232
Å
晶胞参数 b
7.6232
Å
晶胞参数 c
4.4362
Å
α 角
90.00
°
β 角
90.00
°
γ 角
147.98
°

组成

元素组成(原子分数)
组成信息
化学式
In5Tc
In
5.00 · 83.3%
Tc
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.3635
eV/atom
形成能
0.3635
eV/atom
校正后总能量
-22.0333
eV
原始总能量
-22.0333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
4.5658
总磁矩
1.6279
μB

其他信息

原型 ID

AB5_169_spg65

分解产物

Tc In

计算时间

2023-03-22 01:05:10.690482

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: agm005462332).

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 agm005462332
data_agm005462332
_cell_length_a     7.62325
_cell_length_b     7.62325
_cell_length_c     4.43624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.97885
_cell_volume       136.69772
_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
  In1 In 0.33764 0.66236 0.50000 1.00000
  In2 In 0.14974 0.85026 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.85026 0.14974 0.00000 1.00000
  In5 In 0.66236 0.33764 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
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