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Li7Ca3Sn4

Alexandria ALEX

Alex-ID: agm008494752 · 空间群: C2/m (#12)

基础信息

化学式
Li7Ca3Sn4
Alex-ID
agm008494752
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
322.17
ų
晶胞参数 a
8.9477
Å
晶胞参数 b
8.9477
Å
晶胞参数 c
9.0337
Å
α 角
59.67
°
β 角
59.67
°
γ 角
31.55
°

组成

元素组成(原子分数)
组成信息
化学式
Li7Ca3Sn4
Li
7.00 · 50.0%
Ca
3.00 · 21.4%
Sn
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
-0.4361
eV/atom
校正后总能量
-41.5201
eV
原始总能量
-41.5201
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
5.5718
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_39_spg12

分解产物

Li8Sn3 LiCaSn Li2CaSn

计算时间

2024-03-06 15:03:16.560583

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: agm008494752).

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 agm008494752
data_agm008494752
_cell_length_a     8.94766
_cell_length_b     8.94766
_cell_length_c     9.03372
_cell_angle_alpha  59.67052
_cell_angle_beta   59.67052
_cell_angle_gamma  31.55223
_cell_volume       322.16628
_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 0.67211 0.67211 0.17302 1.00000
  Li2 Li 0.48721 0.48721 0.82592 1.00000
  Li3 Li 0.14634 0.14634 0.66359 1.00000
  Li4 Li 0.32789 0.32789 0.82698 1.00000
  Li5 Li 0.85366 0.85366 0.33641 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.51279 0.51279 0.17408 1.00000
  Ca1 Ca 0.72872 0.72872 0.77368 1.00000
  Ca2 Ca 0.27128 0.27128 0.22632 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.35109 0.35109 0.49784 1.00000
  Sn2 Sn 0.64891 0.64891 0.50216 1.00000
  Sn3 Sn 0.13126 0.13126 0.06575 1.00000
  Sn4 Sn 0.86874 0.86874 0.93425 1.00000
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