LiHo3In3Pd2

Alexandria ALEX

Alex-ID: agm034507616 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

LiHo3In3Pd2

Alex-ID

agm034507616

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

195.44

Å³

晶胞参数 a

7.8451

晶胞参数 b

7.8451

晶胞参数 c

3.6668

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

LiHo3In3Pd2

1.00 · 11.1%

3.00 · 33.3%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6788

eV/atom

校正后总能量

-40.4534

原始总能量

-40.4534

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5098

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

LiHo3In3Pd2

计算时间

2024-10-27 02:35:48.296961

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: agm034507616).

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 agm034507616
data_agm034507616
_cell_length_a     7.84507
_cell_length_b     7.84507
_cell_length_c     3.66678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.43802
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.58849 0.00000 1.00000
  Ho2 Ho 0.58849 0.00000 0.00000 1.00000
  Ho3 Ho 0.41151 0.41151 0.00000 1.00000
  In1 In 0.74104 0.74104 0.50000 1.00000
  In2 In 0.25896 0.00000 0.50000 1.00000
  In3 In 0.00000 0.25896 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.50000 1.00000
  Pd2 Pd 0.66667 0.33333 0.50000 1.00000

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