Li2Ac2HgPd5

Alexandria ALEX

Alex-ID: agm005142575 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Li2Ac2HgPd5

Alex-ID

agm005142575

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

384.87

Å³

晶胞参数 a

3.9965

晶胞参数 b

9.8133

晶胞参数 c

9.8133

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

Li2Ac2HgPd5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0679

eV/atom

形成能

-0.5822

eV/atom

校正后总能量

-88.3823

原始总能量

-88.3823

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5382

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Li2AcPd3 Ac3Pd5 Ac4HgPd12 Li2HgPd

计算时间

2022-07-14 21:29:37.351626

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: agm005142575).

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 agm005142575
data_agm005142575
_cell_length_a     3.99653
_cell_length_b     9.81333
_cell_length_c     9.81333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.87211
_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 0.11436 0.61436 1.00000
  Li2 Li 0.00000 0.88564 0.38564 1.00000
  Li3 Li 0.00000 0.61436 0.88564 1.00000
  Li4 Li 0.00000 0.38564 0.11436 1.00000
  Ac1 Ac 0.00000 0.68289 0.18289 1.00000
  Ac2 Ac 0.00000 0.31711 0.81711 1.00000
  Ac3 Ac 0.00000 0.18289 0.31711 1.00000
  Ac4 Ac 0.00000 0.81711 0.68289 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21354 0.06529 1.00000
  Pd2 Pd 0.50000 0.78646 0.93471 1.00000
  Pd3 Pd 0.50000 0.06529 0.78646 1.00000
  Pd4 Pd 0.50000 0.71354 0.43471 1.00000
  Pd5 Pd 0.50000 0.93471 0.21354 1.00000
  Pd6 Pd 0.50000 0.28646 0.56529 1.00000
  Pd7 Pd 0.50000 0.56529 0.71354 1.00000
  Pd8 Pd 0.50000 0.43471 0.28646 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000

获取直接链接