Y3HoIn2

Alexandria ALEX

Alex-ID: agm048911079 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

Y3HoIn2

Alex-ID

agm048911079

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

340.26

Å³

晶胞参数 a

5.3924

晶胞参数 b

6.7625

晶胞参数 c

9.3309

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y3HoIn2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0048

eV/atom

形成能

-0.3700

eV/atom

校正后总能量

-63.4537

原始总能量

-63.4537

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

14.2223

总磁矩

1.9072

μB

其他信息

原型 ID

AB2C3_388_spg4

分解产物

Ho2In Y2In

计算时间

2024-11-09 07:28:28.722392

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: agm048911079).

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 agm048911079
data_agm048911079
_cell_length_a     5.39244
_cell_length_b     6.76245
_cell_length_c     9.33094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.26306
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.25000 0.66616 1.00000
  Y5 Y 0.00000 0.50000 0.50000 1.00000
  Y6 Y 0.50000 0.75000 0.33384 1.00000
  Ho1 Ho 0.00000 0.25000 0.16713 1.00000
  Ho2 Ho 0.00000 0.75000 0.83287 1.00000
  In1 In 0.50000 0.25000 0.33217 1.00000
  In2 In 0.00000 0.25000 0.83425 1.00000
  In3 In 0.50000 0.75000 0.66783 1.00000
  In4 In 0.00000 0.75000 0.16575 1.00000

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