导航

HEAS Data Platform · 材料科学计算数据库

La2SnI

Alexandria ALEX

Alex-ID: agm005671907 · 空间群: Pmmn (#59)

基础信息

化学式
La2SnI
Alex-ID
agm005671907
元素数
3
位点数
8
空间群
Pmmn (#59)
晶系
orthorhombic
体积
295.69
ų
晶胞参数 a
4.6639
Å
晶胞参数 b
7.9786
Å
晶胞参数 c
7.9463
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
La2SnI
La
4.00 · 50.0%
Sn
2.00 · 25.0%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1326
eV/atom
形成能
-0.8903
eV/atom
校正后总能量
-37.9379
eV
原始总能量
-37.9379
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
4.3981
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2_113_spg58

分解产物

La5Sn3I La3SnI3

计算时间

2023-07-13 13:52:17.475071

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: agm005671907).

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 agm005671907
data_agm005671907
_cell_length_a     4.66388
_cell_length_b     7.97864
_cell_length_c     7.94634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.69434
_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 0.25000 0.49577 0.22350 1.00000
  La2 La 0.75000 0.50423 0.77650 1.00000
  La3 La 0.75000 0.99577 0.77650 1.00000
  La4 La 0.25000 0.00423 0.22350 1.00000
  Sn1 Sn 0.75000 0.25000 0.09476 1.00000
  Sn2 Sn 0.25000 0.75000 0.90524 1.00000
  I1 I 0.25000 0.25000 0.58126 1.00000
  I2 I 0.75000 0.75000 0.41874 1.00000
获取直接链接