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Li5(MnPd6)2

Alexandria ALEX

Alex-ID: agm005675656 · 空间群: C2/m (#12)

基础信息

化学式
Li5(MnPd6)2
Alex-ID
agm005675656
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
285.93
ų
晶胞参数 a
4.7821
Å
晶胞参数 b
8.2562
Å
晶胞参数 c
8.2562
Å
α 角
65.14
°
β 角
77.56
°
γ 角
77.56
°

组成

元素组成(原子分数)
组成信息
化学式
Li5(MnPd6)2
Li
5.00 · 26.3%
Mn
2.00 · 10.5%
Pd
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0727
eV/atom
形成能
-0.2692
eV/atom
校正后总能量
-95.3372
eV
原始总能量
-95.3372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
8.9564
总磁矩
9.1453
μB

其他信息

原型 ID

A2B5C12_294_spg12

分解产物

Li3Pd5 MnPd3 LiPd

计算时间

2023-06-25 22:44:49.423806

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: agm005675656).

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 agm005675656
data_agm005675656
_cell_length_a     4.78212
_cell_length_b     8.25615
_cell_length_c     8.25616
_cell_angle_alpha  65.13507
_cell_angle_beta   77.55991
_cell_angle_gamma  77.55990
_cell_volume       285.92697
_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 0.45660 0.21064 0.21064 1.00000
  Li2 Li 0.86372 0.33159 0.33159 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.13628 0.66841 0.66841 1.00000
  Li5 Li 0.54340 0.78936 0.78936 1.00000
  Mn1 Mn 0.00000 0.24854 0.75146 1.00000
  Mn2 Mn 1.00000 0.75146 0.24854 1.00000
  Pd1 Pd 0.00180 0.89437 0.89437 1.00000
  Pd2 Pd 0.20678 0.54024 0.06172 1.00000
  Pd3 Pd 0.20678 0.06172 0.54024 1.00000
  Pd4 Pd 0.61915 0.65517 0.14526 1.00000
  Pd5 Pd 0.61915 0.14526 0.65517 1.00000
  Pd6 Pd 0.28593 0.43851 0.43851 1.00000
  Pd7 Pd 0.71407 0.56149 0.56149 1.00000
  Pd8 Pd 0.38085 0.34483 0.85474 1.00000
  Pd9 Pd 0.38085 0.85474 0.34483 1.00000
  Pd10 Pd 0.79322 0.45976 0.93828 1.00000
  Pd11 Pd 0.79322 0.93828 0.45976 1.00000
  Pd12 Pd 0.99820 0.10563 0.10563 1.00000
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