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Li2Pd5PtAu

Alexandria ALEX

Alex-ID: agm005175945 · 空间群: I4/mcm (#140)

基础信息

化学式
Li2Pd5PtAu
Alex-ID
agm005175945
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
267.55
ų
晶胞参数 a
5.8236
Å
晶胞参数 b
5.8236
Å
晶胞参数 c
8.8991
Å
α 角
109.10
°
β 角
109.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pd5PtAu
Li
4.00 · 22.2%
Pd
10.00 · 55.6%
Pt
2.00 · 11.1%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2767
eV/atom
形成能
-0.0449
eV/atom
校正后总能量
-79.1218
eV
原始总能量
-79.1218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.6938
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

LiPd2Au LiPd5Au2 LiPd7 LiPd2Pt

计算时间

2023-01-08 08:41:08.158208

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: agm005175945).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005175945
data_agm005175945
_cell_length_a     5.82358
_cell_length_b     5.82358
_cell_length_c     8.89913
_cell_angle_alpha  109.09888
_cell_angle_beta   109.09888
_cell_angle_gamma  90.00000
_cell_volume       267.55026
_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 0.11811 0.38189 0.00000 1.00000
  Li2 Li 0.61811 0.11811 0.00000 1.00000
  Li3 Li 0.38189 0.88189 1.00000 1.00000
  Li4 Li 0.88189 0.61811 0.00000 1.00000
  Pd1 Pd 0.89584 0.39584 0.25628 1.00000
  Pd2 Pd 0.63956 0.13956 0.74372 1.00000
  Pd3 Pd 0.10416 0.60416 0.74372 1.00000
  Pd4 Pd 0.13956 0.10416 0.74372 1.00000
  Pd5 Pd 0.60416 0.63956 0.74372 1.00000
  Pd6 Pd 0.86044 0.89584 0.25628 1.00000
  Pd7 Pd 0.39584 0.36044 0.25628 1.00000
  Pd8 Pd 0.36044 0.86044 0.25628 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.25000 0.50000 1.00000
  Pt2 Pt 0.75000 0.75000 0.50000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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