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LiAc5Sn6

Alexandria ALEX

Alex-ID: agm003676271 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
LiAc5Sn6
Alex-ID
agm003676271
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
391.49
ų
晶胞参数 a
5.2145
Å
晶胞参数 b
10.6514
Å
晶胞参数 c
9.6746
Å
α 角
56.60
°
β 角
74.41
°
γ 角
60.77
°

组成

元素组成（原子分数）
组成信息
化学式
LiAc5Sn6
Li
1.00 · 8.3%
Ac
5.00 · 41.7%
Sn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1438
eV/atom
形成能
-0.5599
eV/atom
校正后总能量
-53.1921
eV
原始总能量
-53.1921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
8.2323
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Li2Ac2Sn3 Ac3Sn4 AcSn

计算时间

2022-04-09 23:30:25.932879

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: agm003676271).

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 agm003676271
data_agm003676271
_cell_length_a     5.21448
_cell_length_b     10.65135
_cell_length_c     9.67461
_cell_angle_alpha  56.60007
_cell_angle_beta   74.40807
_cell_angle_gamma  60.77290
_cell_volume       391.48685
_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
  Ac1 Ac 0.50000 0.15020 0.69960 1.00000
  Ac2 Ac 0.00000 0.32904 0.34192 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 1.00000 0.67096 0.65808 1.00000
  Ac5 Ac 0.50000 0.84980 0.30040 1.00000
  Sn1 Sn 0.75081 0.08467 0.32894 1.00000
  Sn2 Sn 0.24919 0.58640 0.32894 1.00000
  Sn3 Sn 0.25143 0.24869 1.00000 1.00000
  Sn4 Sn 0.74857 0.75131 0.00000 1.00000
  Sn5 Sn 0.75081 0.41360 0.67106 1.00000
  Sn6 Sn 0.24919 0.91533 0.67106 1.00000
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