ZnGa3Ir4

Alexandria ALEX

Alex-ID: agm047124709 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

ZnGa3Ir4

Alex-ID

agm047124709

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

113.21

Å³

晶胞参数 a

6.8195

晶胞参数 b

6.8195

晶胞参数 c

6.8195

α 角

143.18

β 角

143.18

γ 角

53.06

组成

元素组成（原子分数）

组成信息

化学式

ZnGa3Ir4

1.00 · 12.5%

3.00 · 37.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-0.3852

eV/atom

校正后总能量

-48.8916

原始总能量

-48.8916

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.8824

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

ZnGa3Ir4

计算时间

2024-11-03 07:06:54.011630

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: agm047124709).

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 agm047124709
data_agm047124709
_cell_length_a     6.81949
_cell_length_b     6.81949
_cell_length_c     6.81949
_cell_angle_alpha  143.17905
_cell_angle_beta   143.17905
_cell_angle_gamma  53.05669
_cell_volume       113.21030
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.74767 0.74767 0.00000 1.00000
  Ga3 Ga 0.25233 0.25233 0.00000 1.00000
  Ir1 Ir 0.37379 0.87379 0.50000 1.00000
  Ir2 Ir 0.62621 0.12621 0.50000 1.00000
  Ir3 Ir 0.12621 0.62621 0.50000 1.00000
  Ir4 Ir 0.87379 0.37379 0.50000 1.00000

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