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LiCa2In2Ag5

Alexandria ALEX

Alex-ID: agm005139736 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
LiCa2In2Ag5
Alex-ID
agm005139736
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
456.62
ų
晶胞参数 a
3.9201
Å
晶胞参数 b
10.7927
Å
晶胞参数 c
10.7927
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiCa2In2Ag5
Li
2.00 · 10.0%
Ca
4.00 · 20.0%
In
4.00 · 20.0%
Ag
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1183
eV/atom
形成能
-0.1684
eV/atom
校正后总能量
-54.7940
eV
原始总能量
-54.7940
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
8.2502
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CaInAg LiInAg2 Ca2Ag7 LiAg

计算时间

2022-07-14 22:09:23.101576

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: agm005139736).

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 agm005139736
data_agm005139736
_cell_length_a     3.92008
_cell_length_b     10.79274
_cell_length_c     10.79274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.62397
_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 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.66851 0.16851 1.00000
  Ca2 Ca 0.00000 0.33149 0.83149 1.00000
  Ca3 Ca 0.00000 0.16851 0.33149 1.00000
  Ca4 Ca 0.00000 0.83149 0.66851 1.00000
  In1 In 0.00000 0.13349 0.63349 1.00000
  In2 In 0.00000 0.86651 0.36651 1.00000
  In3 In 0.00000 0.63349 0.86651 1.00000
  In4 In 0.00000 0.36651 0.13349 1.00000
  Ag1 Ag 0.50000 0.18531 0.05128 1.00000
  Ag2 Ag 0.50000 0.81469 0.94872 1.00000
  Ag3 Ag 0.50000 0.05128 0.81469 1.00000
  Ag4 Ag 0.50000 0.68531 0.44872 1.00000
  Ag5 Ag 0.50000 0.94872 0.18531 1.00000
  Ag6 Ag 0.50000 0.31469 0.55128 1.00000
  Ag7 Ag 0.50000 0.55128 0.68531 1.00000
  Ag8 Ag 0.50000 0.44872 0.31469 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
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