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LiAc(SnSe2)2

Alexandria ALEX

Alex-ID: agm004777288 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LiAc(SnSe2)2
Alex-ID
agm004777288
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
442.72
ų
晶胞参数 a
4.2621
Å
晶胞参数 b
7.3991
Å
晶胞参数 c
14.6600
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.74
°

组成

元素组成（原子分数）
组成信息
化学式
LiAc(SnSe2)2
Li
2.00 · 12.5%
Ac
2.00 · 12.5%
Sn
4.00 · 25.0%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0486
eV/atom
形成能
-1.0428
eV/atom
校正后总能量
-72.6661
eV
原始总能量
-72.6661
eV

电子结构

间接带隙
0.5764
eV
直接带隙
0.5764
eV
费米能级态密度
-0.0229
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_342_spg63

分解产物

Li2Se Ac2Se3 SnSe

计算时间

2022-07-17 01:16:25.028077

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: agm004777288).

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 agm004777288
data_agm004777288
_cell_length_a     4.26209
_cell_length_b     7.39912
_cell_length_c     14.66000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.73905
_cell_volume       442.72308
_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 0.84993 0.69986 0.75000 1.00000
  Li2 Li 0.15007 0.30014 0.25000 1.00000
  Ac1 Ac 0.11448 0.22895 0.75000 1.00000
  Ac2 Ac 0.88552 0.77105 0.25000 1.00000
  Sn1 Sn 0.36949 0.73899 0.55365 1.00000
  Sn2 Sn 0.63051 0.26101 0.05365 1.00000
  Sn3 Sn 0.63051 0.26101 0.44635 1.00000
  Sn4 Sn 0.36949 0.73899 0.94635 1.00000
  Se1 Se 0.27864 0.55728 0.12585 1.00000
  Se2 Se 0.72136 0.44272 0.62585 1.00000
  Se3 Se 0.72136 0.44272 0.87415 1.00000
  Se4 Se 0.27864 0.55728 0.37415 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.45307 0.90613 0.75000 1.00000
  Se8 Se 0.54693 0.09387 0.25000 1.00000
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