导航

HEAS Data Platform · 材料科学计算数据库

Tc3Ni

Alexandria ALEX

Alex-ID: agm003220522 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Tc3Ni
Alex-ID
agm003220522
元素数
2
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
217.70
ų
晶胞参数 a
5.3781
Å
晶胞参数 b
5.3781
Å
晶胞参数 c
8.6908
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
Tc3Ni
Ni
4.00 · 25.0%
Tc
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-0.0392
eV/atom
校正后总能量
-148.1543
eV
原始总能量
-148.1543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
9.2593
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5_spg194

分解产物

Tc3Ni

计算时间

2021-12-06 11:15:13.323674

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: agm003220522).

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 agm003220522
data_agm003220522
_cell_length_a     5.37814
_cell_length_b     5.37814
_cell_length_c     8.69082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.69829
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33333 0.66667 0.25000 1.00000
  Ni4 Ni 0.66667 0.33333 0.75000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.16649 0.33297 0.75000 1.00000
  Tc4 Tc 0.16649 0.83351 0.75000 1.00000
  Tc5 Tc 0.33297 0.16649 0.25000 1.00000
  Tc6 Tc 0.50000 0.00000 0.00000 1.00000
  Tc7 Tc 0.50000 0.00000 0.50000 1.00000
  Tc8 Tc 0.50000 0.50000 0.00000 1.00000
  Tc9 Tc 0.50000 0.50000 0.50000 1.00000
  Tc10 Tc 0.66703 0.83351 0.75000 1.00000
  Tc11 Tc 0.83351 0.16649 0.25000 1.00000
  Tc12 Tc 0.83351 0.66703 0.25000 1.00000
获取直接链接