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La5ThSn5

Alexandria ALEX

Alex-ID: agm003673097 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La5ThSn5
Alex-ID
agm003673097
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
409.75
ų
晶胞参数 a
6.4937
Å
晶胞参数 b
8.0891
Å
晶胞参数 c
8.9276
Å
α 角
105.94
°
β 角
90.00
°
γ 角
113.66
°

组成

元素组成（原子分数）
组成信息
化学式
La5ThSn5
La
5.00 · 45.5%
Th
1.00 · 9.1%
Sn
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2444
eV/atom
形成能
-0.5185
eV/atom
校正后总能量
-57.7769
eV
原始总能量
-57.7769
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
10.1465
总磁矩
-0.5011
μB

其他信息

原型 ID

AB5C5_41_spg12

分解产物

La5Sn4 Th5Sn4 LaSn

计算时间

2022-04-09 17:42:04.584651

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: agm003673097).

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 agm003673097
data_agm003673097
_cell_length_a     6.49371
_cell_length_b     8.08908
_cell_length_c     8.92764
_cell_angle_alpha  105.94183
_cell_angle_beta   90.00000
_cell_angle_gamma  113.66496
_cell_volume       409.75008
_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 0.66968 0.33936 0.33235 1.00000
  La2 La 0.66969 0.33938 0.83865 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.33031 0.66062 0.16135 1.00000
  La5 La 0.33032 0.66065 0.66765 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83859 0.67717 0.17078 1.00000
  Sn2 Sn 0.83650 0.67301 0.66796 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16350 0.32699 0.33204 1.00000
  Sn5 Sn 0.16141 0.32283 0.82922 1.00000
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