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Nd2SmI8

Alexandria ALEX

Alex-ID: agm003523924 · 空间群: C2/m (#12)

基础信息

化学式
Nd2SmI8
Alex-ID
agm003523924
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
645.91
ų
晶胞参数 a
7.3729
Å
晶胞参数 b
11.0017
Å
晶胞参数 c
11.0017
Å
α 角
46.92
°
β 角
97.08
°
γ 角
97.08
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2SmI8
Nd
2.00 · 18.2%
Sm
1.00 · 9.1%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1495
eV/atom
形成能
-1.2427
eV/atom
校正后总能量
-40.3391
eV
原始总能量
-40.3391
eV

电子结构

间接带隙
0.1743
eV
直接带隙
0.5099
eV
费米能级态密度
1.0726
总磁矩
1.0142
μB

其他信息

原型 ID

AB2C8_227_spg12

分解产物

NdI3 SmI3 NdI2

计算时间

2022-03-15 11:07:07.705446

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: agm003523924).

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 agm003523924
data_agm003523924
_cell_length_a     7.37290
_cell_length_b     11.00166
_cell_length_c     11.00166
_cell_angle_alpha  46.92162
_cell_angle_beta   97.07921
_cell_angle_gamma  97.07921
_cell_volume       645.91068
_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
  Nd1 Nd 0.42627 0.14450 0.14450 1.00000
  Nd2 Nd 0.57373 0.85550 0.85550 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  I1 I 0.73499 0.20379 0.68148 1.00000
  I2 I 0.26501 0.31852 0.79621 1.00000
  I3 I 0.84029 0.13818 0.13818 1.00000
  I4 I 0.15971 0.86182 0.86182 1.00000
  I5 I 0.73499 0.68148 0.20379 1.00000
  I6 I 0.26501 0.79621 0.31852 1.00000
  I7 I 0.36154 0.28546 0.28546 1.00000
  I8 I 0.63846 0.71454 0.71454 1.00000
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