导航

HEAS Data Platform · 材料科学计算数据库

Tc6B4Mo

Alexandria ALEX

Alex-ID: agm003661774 · 空间群: I-42m (#121)

基础信息

化学式
Tc6B4Mo
Alex-ID
agm003661774
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
127.42
ų
晶胞参数 a
5.6761
Å
晶胞参数 b
5.6761
Å
晶胞参数 c
5.6761
Å
α 角
88.38
°
β 角
120.94
°
γ 角
120.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tc6B4Mo
Tc
6.00 · 54.5%
B
4.00 · 36.4%
Mo
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1763
eV/atom
形成能
-0.1817
eV/atom
校正后总能量
-101.7355
eV
原始总能量
-101.7355
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
6.3947
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Tc7B3 BMo TcB2

计算时间

2022-04-08 10:23:50.574408

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: agm003661774).

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 agm003661774
data_agm003661774
_cell_length_a     5.67606
_cell_length_b     5.67606
_cell_length_c     5.67606
_cell_angle_alpha  88.38240
_cell_angle_beta   120.93828
_cell_angle_gamma  120.93828
_cell_volume       127.41920
_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
  Tc1 Tc 1.00000 0.91934 0.54598 1.00000
  Tc2 Tc 1.00000 0.54598 0.91934 1.00000
  Tc3 Tc 0.62664 0.08066 0.08066 1.00000
  Tc4 Tc 0.50000 0.00000 0.50000 1.00000
  Tc5 Tc 0.37336 0.45402 0.45402 1.00000
  Tc6 Tc 0.50000 0.50000 0.00000 1.00000
  B1 B 1.00000 0.29993 0.58813 1.00000
  B2 B 0.71181 0.41187 0.41187 1.00000
  B3 B 1.00000 0.58813 0.29993 1.00000
  B4 B 0.28819 0.70007 0.70007 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
获取直接链接