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Li2Sm3Al4

Alexandria ALEX

Alex-ID: agm005614014 · 空间群: C2/m (#12)

基础信息

化学式
Li2Sm3Al4
Alex-ID
agm005614014
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
204.01
ų
晶胞参数 a
4.7374
Å
晶胞参数 b
5.9356
Å
晶胞参数 c
8.9008
Å
α 角
114.83
°
β 角
90.00
°
γ 角
113.52
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Sm3Al4
Li
2.00 · 22.2%
Sm
3.00 · 33.3%
Al
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-0.3108
eV/atom
校正后总能量
-35.7775
eV
原始总能量
-35.7775
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
4.8183
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_272_spg12

分解产物

SmAl SmAl2 Li

计算时间

2023-06-27 08:14:53.108647

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: agm005614014).

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 agm005614014
data_agm005614014
_cell_length_a     4.73739
_cell_length_b     5.93556
_cell_length_c     8.90084
_cell_angle_alpha  114.83037
_cell_angle_beta   90.00000
_cell_angle_gamma  113.51994
_cell_volume       204.00796
_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 0.58460 0.16920 0.25458 1.00000
  Li2 Li 0.41540 0.83080 0.74542 1.00000
  Sm1 Sm 0.67652 0.35304 0.65472 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.32348 0.64696 0.34528 1.00000
  Al1 Al 0.74028 0.48056 0.07321 1.00000
  Al2 Al 0.25972 0.51944 0.92679 1.00000
  Al3 Al 0.97316 0.94631 0.63173 1.00000
  Al4 Al 0.02684 0.05369 0.36827 1.00000
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