Li2Zn2GePd5

Alexandria ALEX

Alex-ID: agm005130100 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Li2Zn2GePd5

Alex-ID

agm005130100

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

318.12

Å³

晶胞参数 a

3.6397

晶胞参数 b

9.3490

晶胞参数 c

9.3490

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

Li2Zn2GePd5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1687

eV/atom

形成能

-0.4207

eV/atom

校正后总能量

-82.3447

原始总能量

-82.3447

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.8862

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

LiZn5Pd6 LiGePd2 Li2ZnGePd4

计算时间

2022-07-14 21:40:45.508492

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: agm005130100).

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 agm005130100
data_agm005130100
_cell_length_a     3.63966
_cell_length_b     9.34897
_cell_length_c     9.34897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.11839
_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 0.66847 0.16847 1.00000
  Li2 Li 0.00000 0.33153 0.83153 1.00000
  Li3 Li 0.00000 0.16847 0.33153 1.00000
  Li4 Li 0.00000 0.83153 0.66847 1.00000
  Zn1 Zn 0.00000 0.13067 0.63067 1.00000
  Zn2 Zn 0.00000 0.86933 0.36933 1.00000
  Zn3 Zn 0.00000 0.63067 0.86933 1.00000
  Zn4 Zn 0.00000 0.36933 0.13067 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19520 0.07154 1.00000
  Pd2 Pd 0.50000 0.80480 0.92846 1.00000
  Pd3 Pd 0.50000 0.07154 0.80480 1.00000
  Pd4 Pd 0.50000 0.69520 0.42846 1.00000
  Pd5 Pd 0.50000 0.92846 0.19520 1.00000
  Pd6 Pd 0.50000 0.30480 0.57154 1.00000
  Pd7 Pd 0.50000 0.57154 0.69520 1.00000
  Pd8 Pd 0.50000 0.42846 0.30480 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000

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