导航

HEAS Data Platform · 材料科学计算数据库

Sm2ErI8

Alexandria ALEX

Alex-ID: agm003523934 · 空间群: C2/m (#12)

基础信息

化学式
Sm2ErI8
Alex-ID
agm003523934
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
617.74
ų
晶胞参数 a
7.2871
Å
晶胞参数 b
10.7391
Å
晶胞参数 c
10.7391
Å
α 角
47.79
°
β 角
96.47
°
γ 角
96.47
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2ErI8
Sm
2.00 · 18.2%
Er
1.00 · 9.1%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-1.2162
eV/atom
校正后总能量
-39.7890
eV
原始总能量
-39.7890
eV

电子结构

间接带隙
0.1628
eV
直接带隙
0.4840
eV
费米能级态密度
1.3214
总磁矩
1.0114
μB

其他信息

原型 ID

AB2C8_227_spg12

分解产物

SmI3 ErI3 SmI2

计算时间

2022-03-15 11:23:32.147672

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: agm003523934).

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 agm003523934
data_agm003523934
_cell_length_a     7.28709
_cell_length_b     10.73912
_cell_length_c     10.73912
_cell_angle_alpha  47.79013
_cell_angle_beta   96.46807
_cell_angle_gamma  96.46807
_cell_volume       617.73912
_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 0.42233 0.14422 0.14422 1.00000
  Sm2 Sm 0.57767 0.85578 0.85578 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  I1 I 0.74316 0.20145 0.68550 1.00000
  I2 I 0.25684 0.31450 0.79855 1.00000
  I3 I 0.83675 0.13772 0.13772 1.00000
  I4 I 0.16325 0.86228 0.86228 1.00000
  I5 I 0.74316 0.68550 0.20145 1.00000
  I6 I 0.25684 0.79855 0.31450 1.00000
  I7 I 0.35786 0.28767 0.28767 1.00000
  I8 I 0.64214 0.71233 0.71233 1.00000
获取直接链接