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CoTc

Alexandria ALEX

Alex-ID: agm005494548 · 空间群: P6_3/mmc (#194)

基础信息

化学式
CoTc
Alex-ID
agm005494548
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
107.19
ų
晶胞参数 a
3.9868
Å
晶胞参数 b
3.9868
Å
晶胞参数 c
7.7871
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CoTc
Co
4.00 · 50.0%
Tc
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.3438
eV/atom
形成能
0.3054
eV/atom
校正后总能量
-67.5158
eV
原始总能量
-67.5158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
8.4763
总磁矩
5.9393
μB

其他信息

原型 ID

AB_61_spg194

分解产物

CoTc

计算时间

2023-03-18 18:38:39.774267

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: agm005494548).

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 agm005494548
data_agm005494548
_cell_length_a     3.98677
_cell_length_b     3.98677
_cell_length_c     7.78713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.18894
_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
  Co1 Co 0.00000 0.00000 0.25000 1.00000
  Co2 Co 0.00000 0.00000 0.75000 1.00000
  Co3 Co 0.33333 0.66667 0.75000 1.00000
  Co4 Co 0.66667 0.33333 0.25000 1.00000
  Tc1 Tc 0.33333 0.66667 0.07555 1.00000
  Tc2 Tc 0.66667 0.33333 0.57555 1.00000
  Tc3 Tc 0.66667 0.33333 0.92445 1.00000
  Tc4 Tc 0.33333 0.66667 0.42445 1.00000
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