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Li3(GePt)4

Alexandria ALEX

Alex-ID: agm003377066 · 空间群: Immm (#71)

基础信息

化学式
Li3(GePt)4
Alex-ID
agm003377066
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
174.70
ų
晶胞参数 a
2.9084
Å
晶胞参数 b
4.5324
Å
晶胞参数 c
13.5250
Å
α 角
80.36
°
β 角
83.74
°
γ 角
89.79
°

组成

元素组成(原子分数)
组成信息
化学式
Li3(GePt)4
Li
3.00 · 27.3%
Ge
4.00 · 36.4%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1568
eV/atom
形成能
-0.4543
eV/atom
校正后总能量
-53.5601
eV
原始总能量
-53.5601
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
4.7535
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Li3(Ge2Pt)2 Li4Ge6Pt7 Li3(GePt)2

计算时间

2022-02-09 04:00:01.712956

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: agm003377066).

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 agm003377066
data_agm003377066
_cell_length_a     2.90840
_cell_length_b     4.53244
_cell_length_c     13.52495
_cell_angle_alpha  80.35736
_cell_angle_beta   83.73756
_cell_angle_gamma  89.79343
_cell_volume       174.70044
_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 0.14008 0.63915 0.72246 1.00000
  Li2 Li 0.85994 0.36088 0.27754 1.00000
  Li3 Li 0.00001 0.00001 1.00000 1.00000
  Ge1 Ge 0.59362 0.09086 0.81845 1.00000
  Ge2 Ge 0.26971 0.27036 0.45970 1.00000
  Ge3 Ge 0.73032 0.72967 0.54030 1.00000
  Ge4 Ge 0.40640 0.90916 0.18156 1.00000
  Pt1 Pt 0.55614 0.55327 0.89409 1.00000
  Pt2 Pt 0.44389 0.44676 0.10590 1.00000
  Pt3 Pt 0.31613 0.81503 0.36935 1.00000
  Pt4 Pt 0.68390 0.18499 0.63065 1.00000
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