Li(Sn2As)4

Alexandria ALEX

Alex-ID: agm097911035 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Li(Sn2As)4

Alex-ID

agm097911035

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

332.61

Å³

晶胞参数 a

5.4585

晶胞参数 b

8.3893

晶胞参数 c

8.3882

α 角

59.98

β 角

90.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li(Sn2As)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1103

eV/atom

形成能

-0.0287

eV/atom

校正后总能量

-52.9072

原始总能量

-52.9071

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.6289

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_190_spg12

分解产物

LiSnAs Sn4As3 Sn

计算时间

2025-06-16 14:17:02

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: agm097911035).

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 agm097911035
data_agm097911035
_cell_length_a     5.45852
_cell_length_b     8.38933
_cell_length_c     8.38817
_cell_angle_alpha  59.98413
_cell_angle_beta   90.00701
_cell_angle_gamma  90.00189
_cell_volume       332.60636
_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 0.55176 0.00010 0.00043 1.00000
  Sn1 Sn 0.68714 0.18299 0.18291 1.00000
  Sn2 Sn 0.68706 0.63449 0.18241 1.00000
  Sn3 Sn 0.69382 0.66658 0.66652 1.00000
  Sn4 Sn 0.68726 0.18256 0.63479 1.00000
  Sn5 Sn 0.29421 0.82935 0.34136 1.00000
  Sn6 Sn 0.29781 0.33325 0.33347 1.00000
  Sn7 Sn 0.29427 0.34128 0.82912 1.00000
  Sn8 Sn 0.29469 0.82944 0.82947 1.00000
  As1 As 0.02980 0.99998 0.99982 1.00000
  As2 As 0.99424 0.50234 0.99516 1.00000
  As3 As 0.99392 0.50248 0.50219 1.00000
  As4 As 0.99403 0.99517 0.50237 1.00000

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