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Li2Pa(SnSe2)3

Alexandria ALEX

Alex-ID: agm004635103 · 空间群: C2/m (#12)

基础信息

化学式
Li2Pa(SnSe2)3
Alex-ID
agm004635103
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
314.34
ų
晶胞参数 a
7.1972
Å
晶胞参数 b
7.1972
Å
晶胞参数 c
7.3951
Å
α 角
98.96
°
β 角
98.96
°
γ 角
120.24
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pa(SnSe2)3
Li
2.00 · 16.7%
Pa
1.00 · 8.3%
Sn
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0559
eV/atom
形成能
-0.8423
eV/atom
校正后总能量
-56.3863
eV
原始总能量
-56.3863
eV

电子结构

间接带隙
0.1742
eV
直接带隙
0.2221
eV
费米能级态密度
3.1379
总磁矩
1.0406
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Li3PaSe4 Pa2SnSe6 Sn SnSe

计算时间

2022-06-27 18:09:24.156448

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: agm004635103).

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 agm004635103
data_agm004635103
_cell_length_a     7.19720
_cell_length_b     7.19720
_cell_length_c     7.39506
_cell_angle_alpha  98.96320
_cell_angle_beta   98.96320
_cell_angle_gamma  120.23821
_cell_volume       314.34349
_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 0.32154 0.67846 0.00000 1.00000
  Li2 Li 0.67846 0.32154 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16332 0.83668 0.50000 1.00000
  Sn2 Sn 0.83668 0.16332 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91948 0.59520 0.77096 1.00000
  Se2 Se 0.75671 0.75671 0.24437 1.00000
  Se3 Se 0.08052 0.40480 0.22904 1.00000
  Se4 Se 0.59520 0.91948 0.77096 1.00000
  Se5 Se 0.24329 0.24329 0.75563 1.00000
  Se6 Se 0.40480 0.08052 0.22904 1.00000
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