Li3La2(AgSn2)2

Alexandria ALEX

Alex-ID: agm004490147 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Li3La2(AgSn2)2

Alex-ID

agm004490147

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

290.85

Å³

晶胞参数 a

4.5959

晶胞参数 b

4.5959

晶胞参数 c

14.1479

α 角

99.35

β 角

99.35

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li3La2(AgSn2)2

3.00 · 27.3%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.4195

eV/atom

形成能

-0.1287

eV/atom

校正后总能量

-38.7262

原始总能量

-38.7262

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

7.2534

总磁矩

0.0015

μB

其他信息

原型 ID

A2B2C3D4_41_spg139

分解产物

Li(LaSn2)2 Li2AgSn La3(AgSn)4 Li2La2Sn3

计算时间

2022-06-18 02:13:31.497334

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: agm004490147).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004490147
data_agm004490147
_cell_length_a     4.59594
_cell_length_b     4.59594
_cell_length_c     14.14787
_cell_angle_alpha  99.34769
_cell_angle_beta   99.34769
_cell_angle_gamma  90.00000
_cell_volume       290.84978
_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 0.17008 0.17008 0.34016 1.00000
  Li3 Li 0.82992 0.82992 0.65984 1.00000
  La1 La 0.30083 0.30083 0.60166 1.00000
  La2 La 0.69917 0.69917 0.39834 1.00000
  Ag1 Ag 0.45120 0.45120 0.90241 1.00000
  Ag2 Ag 0.54880 0.54880 0.09759 1.00000
  Sn1 Sn 0.39171 0.89171 0.78342 1.00000
  Sn2 Sn 0.89171 0.39171 0.78342 1.00000
  Sn3 Sn 0.10829 0.60829 0.21658 1.00000
  Sn4 Sn 0.60829 0.10829 0.21658 1.00000

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