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La2Sm2YIn2

Alexandria ALEX

Alex-ID: agm017136710 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La2Sm2YIn2
Alex-ID
agm017136710
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
222.31
ų
晶胞参数 a
6.6559
Å
晶胞参数 b
6.6559
Å
晶胞参数 c
8.7747
Å
α 角
83.65
°
β 角
96.35
°
γ 角
144.85
°

组成

元素组成（原子分数）
组成信息
化学式
La2Sm2YIn2
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Y
1.00 · 14.3%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.2723
eV/atom
校正后总能量
-33.2107
eV
原始总能量
-33.2107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
8.6034
总磁矩
0.0042
μB

其他信息

原型 ID

AB2C2D2_137_spg12

分解产物

LaSm5In2 La4YIn3 Y2In Sm

计算时间

2025-06-05 00:51:59

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: agm017136710).

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 agm017136710
data_agm017136710
_cell_length_a     6.65595
_cell_length_b     6.65595
_cell_length_c     8.77469
_cell_angle_alpha  83.65218
_cell_angle_beta   96.34782
_cell_angle_gamma  144.84689
_cell_volume       222.30813
_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 0.87436 0.12564 0.06039 1.00000
  La2 La 0.12564 0.87436 0.93961 1.00000
  Sm1 Sm 0.26109 0.73891 0.34337 1.00000
  Sm2 Sm 0.73891 0.26109 0.65663 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  In1 In 0.56370 0.43630 0.24118 1.00000
  In2 In 0.43630 0.56370 0.75882 1.00000
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