Zr4Tc

Alexandria ALEX

Alex-ID: agm005528091 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Zr4Tc

Alex-ID

agm005528091

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

452.97

Å³

晶胞参数 a

8.3797

晶胞参数 b

8.3797

晶胞参数 c

8.3797

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Zr4Tc

4.00 · 20.0%

16.00 · 80.0%

能量与稳定性

凸包上方能量

0.5795

eV/atom

形成能

0.3924

eV/atom

校正后总能量

-170.3862

原始总能量

-170.3862

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.0032

总磁矩

0.0000

μB

其他信息

原型 ID

AB4_41_spg217

分解产物

Zr4Tc

计算时间

2023-10-31 09:57:52

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: agm005528091).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005528091
data_agm005528091
_cell_length_a     8.37971
_cell_length_b     8.37971
_cell_length_c     8.37971
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       452.96576
_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 0.66761 0.00000 0.00000 1.00000
  Tc2 Tc 0.33239 0.33239 0.33239 1.00000
  Tc3 Tc 1.00000 1.00000 0.66761 1.00000
  Tc4 Tc 1.00000 0.66761 1.00000 1.00000
  Zr1 Zr 0.38242 0.00000 0.00000 1.00000
  Zr2 Zr 0.61758 0.61758 0.61758 1.00000
  Zr3 Zr 1.00000 1.00000 0.38242 1.00000
  Zr4 Zr 1.00000 0.38242 1.00000 1.00000
  Zr5 Zr 0.32647 0.32647 0.00000 1.00000
  Zr6 Zr 0.67353 0.67353 1.00000 1.00000
  Zr7 Zr 0.32647 0.00000 0.32647 1.00000
  Zr8 Zr 0.67353 1.00000 0.67353 1.00000
  Zr9 Zr 1.00000 0.67353 0.67353 1.00000
  Zr10 Zr 0.00000 0.32647 0.32647 1.00000
  Zr11 Zr 0.74999 0.25000 0.50000 1.00000
  Zr12 Zr 0.25000 0.75001 0.50000 1.00000
  Zr13 Zr 0.25000 0.50000 0.74999 1.00000
  Zr14 Zr 0.75001 0.50000 0.25000 1.00000
  Zr15 Zr 0.50000 0.25000 0.75001 1.00000
  Zr16 Zr 0.50000 0.74999 0.25000 1.00000

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