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TaIn2Co

Alexandria ALEX

Alex-ID: agm002265069 · 空间群: Cmcm (#63)

基础信息

化学式
TaIn2Co
Alex-ID
agm002265069
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
145.23
ų
晶胞参数 a
3.1844
Å
晶胞参数 b
5.7479
Å
晶胞参数 c
8.2569
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.07
°

组成

元素组成(原子分数)
组成信息
化学式
TaIn2Co
In
4.00 · 50.0%
Co
2.00 · 25.0%
Ta
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3217
eV/atom
形成能
0.1973
eV/atom
校正后总能量
-47.4533
eV
原始总能量
-47.4533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0351
eV
费米能级态密度
8.0081
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2_63_spg63

分解产物

Ta7Co6 In TaCo3

计算时间

2018-12-30 11:10:02

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: agm002265069).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002265069
data_agm002265069
_cell_length_a     3.18441
_cell_length_b     5.74792
_cell_length_c     8.25694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.06898
_cell_volume       145.22809
_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 0.36767 0.73501 0.94564 1.00000
  In2 In 0.63233 0.26499 0.05436 1.00000
  In3 In 0.63233 0.26499 0.44564 1.00000
  In4 In 0.36767 0.73501 0.55436 1.00000
  Co1 Co 0.72759 0.45576 0.75000 1.00000
  Co2 Co 0.27241 0.54424 0.25000 1.00000
  Ta1 Ta 0.05977 0.11975 0.75000 1.00000
  Ta2 Ta 0.94023 0.88025 0.25000 1.00000
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