Dy2Y2Ga4Si

Alexandria ALEX

Alex-ID: agm004567166 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Dy2Y2Ga4Si

Alex-ID

agm004567166

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

210.35

Å³

晶胞参数 a

6.5698

晶胞参数 b

6.5698

晶胞参数 c

6.5698

α 角

96.63

β 角

116.25

γ 角

116.25

组成

元素组成（原子分数）

组成信息

化学式

Dy2Y2Ga4Si

2.00 · 22.2%

4.00 · 44.4%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.3965

eV/atom

形成能

-0.3149

eV/atom

校正后总能量

-42.5084

原始总能量

-42.5084

电子结构

间接带隙

0.0000

直接带隙

0.0206

费米能级态密度

5.3842

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

DyYGa2 Dy2GaSi Y2GaSi Dy3Ga5

计算时间

2022-06-19 20:49:39.031655

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: agm004567166).

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 agm004567166
data_agm004567166
_cell_length_a     6.56978
_cell_length_b     6.56978
_cell_length_c     6.56978
_cell_angle_alpha  96.62908
_cell_angle_beta   116.24940
_cell_angle_gamma  116.24940
_cell_volume       210.35269
_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
  Dy1 Dy 1.00000 0.69434 0.69434 1.00000
  Dy2 Dy 0.00000 0.30566 0.30566 1.00000
  Y1 Y 0.50000 0.75000 0.25000 1.00000
  Y2 Y 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.75161 0.24839 1.00000
  Ga2 Ga 0.50323 0.75161 0.75161 1.00000
  Ga3 Ga 0.00000 0.24839 0.75161 1.00000
  Ga4 Ga 0.49677 0.24839 0.24839 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000

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