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Li4Ca3Ge4

Alexandria ALEX

Alex-ID: agm005706523 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li4Ca3Ge4
Alex-ID
agm005706523
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
229.31
ų
晶胞参数 a
4.4584
Å
晶胞参数 b
6.9407
Å
晶胞参数 c
8.4810
Å
α 角
114.15
°
β 角
105.24
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Ca3Ge4
Li
4.00 · 36.4%
Ca
3.00 · 27.3%
Ge
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0584
eV/atom
形成能
-0.4550
eV/atom
校正后总能量
-37.1364
eV
原始总能量
-37.1364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
7.3309
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

Li(CaGe)3 Li2CaGe Li8Ge3

计算时间

2023-06-29 20:28:34.442069

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: agm005706523).

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 agm005706523
data_agm005706523
_cell_length_a     4.45837
_cell_length_b     6.94066
_cell_length_c     8.48100
_cell_angle_alpha  114.15389
_cell_angle_beta   105.23894
_cell_angle_gamma  90.00000
_cell_volume       229.30976
_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 0.32635 0.13292 0.65270 1.00000
  Li2 Li 0.67365 0.48022 0.34730 1.00000
  Li3 Li 0.67365 0.86708 0.34730 1.00000
  Li4 Li 0.32635 0.51978 0.65270 1.00000
  Ca1 Ca 0.13206 0.13206 0.26411 1.00000
  Ca2 Ca 0.86794 0.86794 0.73589 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.20933 0.70933 0.41866 1.00000
  Ge2 Ge 0.79067 0.29067 0.58134 1.00000
  Ge3 Ge 0.50000 0.82436 1.00000 1.00000
  Ge4 Ge 0.50000 0.17564 0.00000 1.00000
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