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La2In3Ag2

Alexandria ALEX

Alex-ID: agm003312752 · 空间群: C2/m (#12)

基础信息

化学式
La2In3Ag2
Alex-ID
agm003312752
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
182.37
ų
晶胞参数 a
4.7752
Å
晶胞参数 b
6.0968
Å
晶胞参数 c
7.3676
Å
α 角
110.60
°
β 角
90.00
°
γ 角
113.05
°

组成

元素组成(原子分数)
组成信息
化学式
La2In3Ag2
La
2.00 · 28.6%
In
3.00 · 42.9%
Ag
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-0.3643
eV/atom
校正后总能量
-26.4167
eV
原始总能量
-26.4167
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
5.9488
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

La3(In2Ag)2 La4In7Ag5 LaInAg2

计算时间

2022-01-18 17:55:11.947824

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: agm003312752).

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 agm003312752
data_agm003312752
_cell_length_a     4.77517
_cell_length_b     6.09680
_cell_length_c     7.36763
_cell_angle_alpha  110.59911
_cell_angle_beta   90.00000
_cell_angle_gamma  113.05491
_cell_volume       182.36645
_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
  La1 La 0.84774 0.69548 0.21925 1.00000
  La2 La 0.15226 0.30452 0.78075 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.60852 0.21704 0.43816 1.00000
  In3 In 0.39148 0.78296 0.56184 1.00000
  Ag1 Ag 0.85439 0.70878 0.76705 1.00000
  Ag2 Ag 0.14561 0.29122 0.23295 1.00000
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