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Li(ThSn)5

Alexandria ALEX

Alex-ID: agm003673048 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li(ThSn)5
Alex-ID
agm003673048
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
340.50
ų
晶胞参数 a
6.2740
Å
晶胞参数 b
6.7361
Å
晶胞参数 c
10.2343
Å
α 角
113.84
°
β 角
90.00
°
γ 角
117.76
°

组成

元素组成（原子分数）
组成信息
化学式
Li(ThSn)5
Li
1.00 · 9.1%
Th
5.00 · 45.5%
Sn
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4031
eV/atom
形成能
-0.1606
eV/atom
校正后总能量
-60.8067
eV
原始总能量
-60.8067
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
11.0934
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C5_38_spg12

分解产物

Li4Th3Sn4 ThSn2 Th5Sn4

计算时间

2022-04-09 14:38:27.806710

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: agm003673048).

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 agm003673048
data_agm003673048
_cell_length_a     6.27401
_cell_length_b     6.73607
_cell_length_c     10.23430
_cell_angle_alpha  113.84148
_cell_angle_beta   90.00000
_cell_angle_gamma  117.75571
_cell_volume       340.49718
_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
  Th1 Th 0.67446 0.34892 0.37041 1.00000
  Th2 Th 0.65094 0.30189 0.79100 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.34906 0.69811 0.20900 1.00000
  Th5 Th 0.32554 0.65108 0.62959 1.00000
  Sn1 Sn 0.80379 0.60758 0.14352 1.00000
  Sn2 Sn 0.88049 0.76097 0.71278 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.11951 0.23903 0.28722 1.00000
  Sn5 Sn 0.19621 0.39242 0.85648 1.00000
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