Hf4Tc3Ir

Alexandria ALEX

Alex-ID: agm054100255 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Hf4Tc3Ir

Alex-ID

agm054100255

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

138.69

Å³

晶胞参数 a

7.3040

晶胞参数 b

7.3040

晶胞参数 c

7.3040

α 角

143.24

β 角

143.24

γ 角

52.96

组成

元素组成（原子分数）

组成信息

化学式

Hf4Tc3Ir

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-0.6811

eV/atom

校正后总能量

-85.2214

原始总能量

-85.2214

电子结构

间接带隙

0.0000

直接带隙

0.0099

费米能级态密度

7.3493

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Hf6Tc5Ir Hf3Tc2Ir

计算时间

2024-10-02 09:13:56.003955

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: agm054100255).

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 agm054100255
data_agm054100255
_cell_length_a     7.30400
_cell_length_b     7.30400
_cell_length_c     7.30400
_cell_angle_alpha  143.24257
_cell_angle_beta   143.24257
_cell_angle_gamma  52.96144
_cell_volume       138.68966
_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
  Hf1 Hf 0.87381 0.37381 0.50000 1.00000
  Hf2 Hf 0.12619 0.62619 0.50000 1.00000
  Hf3 Hf 0.62619 0.12619 0.50000 1.00000
  Hf4 Hf 0.37381 0.87381 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25070 0.25070 0.00000 1.00000
  Tc3 Tc 0.74930 0.74930 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000

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