导航

HEAS Data Platform · 材料科学计算数据库

SmY2(ErIn)2

Alexandria ALEX

Alex-ID: agm024169981 · 空间群: R-3m (#166)

基础信息

化学式
SmY2(ErIn)2
Alex-ID
agm024169981
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
203.23
ų
晶胞参数 a
5.4085
Å
晶胞参数 b
5.4085
Å
晶胞参数 c
8.6084
Å
α 角
71.71
°
β 角
108.29
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
SmY2(ErIn)2
Sm
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.2900
eV/atom
校正后总能量
-34.3443
eV
原始总能量
-34.3443
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
5.7538
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

Sm5ErIn2 Sm2Er7 Er2In Y2In

计算时间

2025-06-28 10:26:05

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: agm024169981).

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 agm024169981
data_agm024169981
_cell_length_a     5.40847
_cell_length_b     5.40847
_cell_length_c     8.60838
_cell_angle_alpha  71.71415
_cell_angle_beta   108.28585
_cell_angle_gamma  120.01401
_cell_volume       203.23106
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.42499 0.57501 0.27499 1.00000
  Y2 Y 0.57501 0.42499 0.72501 1.00000
  Er1 Er 0.84538 0.15462 0.53613 1.00000
  Er2 Er 0.15462 0.84538 0.46387 1.00000
  In1 In 0.28318 0.71682 0.84922 1.00000
  In2 In 0.71682 0.28318 0.15078 1.00000
获取直接链接