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LiSm2Zn3

Alexandria ALEX

Alex-ID: agm003433751 · 空间群: Fmmm (#69)

基础信息

化学式
LiSm2Zn3
Alex-ID
agm003433751
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
254.93
ų
晶胞参数 a
5.7652
Å
晶胞参数 b
5.7652
Å
晶胞参数 c
8.7806
Å
α 角
102.74
°
β 角
102.74
°
γ 角
109.16
°

组成

元素组成(原子分数)
组成信息
化学式
LiSm2Zn3
Li
2.00 · 16.7%
Sm
4.00 · 33.3%
Zn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0463
eV/atom
形成能
-0.2399
eV/atom
校正后总能量
-33.2704
eV
原始总能量
-33.2704
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
8.2935
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_869_spg69

分解产物

SmZn SmZn2 Li

计算时间

2022-02-13 12:57:40.410879

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: agm003433751).

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 agm003433751
data_agm003433751
_cell_length_a     5.76516
_cell_length_b     5.76516
_cell_length_c     8.78057
_cell_angle_alpha  102.74045
_cell_angle_beta   102.74045
_cell_angle_gamma  109.16156
_cell_volume       254.93269
_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 0.66689 0.66689 0.33378 1.00000
  Li2 Li 0.33311 0.33311 0.66622 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75195 0.75195 0.00000 1.00000
  Sm3 Sm 0.75000 0.25000 0.50000 1.00000
  Sm4 Sm 0.24805 0.24805 1.00000 1.00000
  Zn1 Zn 0.33259 0.83395 0.16654 1.00000
  Zn2 Zn 0.16605 0.66741 0.83346 1.00000
  Zn3 Zn 0.66741 0.16605 0.83346 1.00000
  Zn4 Zn 0.83395 0.33259 0.16654 1.00000
  Zn5 Zn 0.16615 0.16615 0.33229 1.00000
  Zn6 Zn 0.83385 0.83385 0.66771 1.00000
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