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Li4CaAg8

Alexandria ALEX

Alex-ID: agm003672073 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Li4CaAg8
Alex-ID
agm003672073
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
233.82
ų
晶胞参数 a
5.2093
Å
晶胞参数 b
7.1881
Å
晶胞参数 c
7.1881
Å
α 角
82.46
°
β 角
68.75
°
γ 角
68.75
°

组成

元素组成（原子分数）
组成信息
化学式
Li4CaAg8
Li
4.00 · 30.8%
Ca
1.00 · 7.7%
Ag
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0406
eV/atom
形成能
-0.1745
eV/atom
校正后总能量
-34.7355
eV
原始总能量
-34.7355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0485
eV
费米能级态密度
4.5802
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Li3Ag8 Ca2Ag7 LiAg

计算时间

2022-04-20 21:53:57.227321

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: agm003672073).

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 agm003672073
data_agm003672073
_cell_length_a     5.20933
_cell_length_b     7.18807
_cell_length_c     7.18807
_cell_angle_alpha  82.45503
_cell_angle_beta   68.75484
_cell_angle_gamma  68.75484
_cell_volume       233.81556
_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 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.35073 0.64927 1.00000
  Ag2 Ag 1.00000 0.64927 0.35073 1.00000
  Ag3 Ag 0.35073 0.64927 0.64927 1.00000
  Ag4 Ag 0.64927 0.35073 0.35073 1.00000
  Ag5 Ag 0.50000 0.78149 0.21851 1.00000
  Ag6 Ag 0.50000 0.21851 0.78149 1.00000
  Ag7 Ag 0.28149 0.21851 0.21851 1.00000
  Ag8 Ag 0.71851 0.78149 0.78149 1.00000
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