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Nd(AlI4)2

Alexandria ALEX

Alex-ID: agm003523907 · 空间群: C2/m (#12)

基础信息

化学式
Nd(AlI4)2
Alex-ID
agm003523907
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
583.14
ų
晶胞参数 a
7.3564
Å
晶胞参数 b
9.1020
Å
晶胞参数 c
9.1020
Å
α 角
75.79
°
β 角
82.71
°
γ 角
82.71
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(AlI4)2
Nd
1.00 · 9.1%
Al
2.00 · 18.2%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1105
eV/atom
形成能
-0.8106
eV/atom
校正后总能量
-33.5815
eV
原始总能量
-33.5815
eV

电子结构

间接带隙
0.0444
eV
直接带隙
0.2924
eV
费米能级态密度
2.7750
总磁矩
0.8920
μB

其他信息

原型 ID

AB2C8_352_spg12

分解产物

Nd(AlI4)3 NdI3 Al

计算时间

2022-04-24 20:04:18.292078

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: agm003523907).

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 agm003523907
data_agm003523907
_cell_length_a     7.35644
_cell_length_b     9.10205
_cell_length_c     9.10205
_cell_angle_alpha  75.79214
_cell_angle_beta   82.71491
_cell_angle_gamma  82.71491
_cell_volume       583.14049
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.65529 0.80317 0.80317 1.00000
  Al2 Al 0.34471 0.19683 0.19683 1.00000
  I1 I 0.23457 0.28244 0.92182 1.00000
  I2 I 0.76543 0.07818 0.71756 1.00000
  I3 I 0.29214 0.80862 0.80862 1.00000
  I4 I 0.70786 0.19138 0.19138 1.00000
  I5 I 0.23457 0.92182 0.28244 1.00000
  I6 I 0.76543 0.71756 0.07818 1.00000
  I7 I 0.79821 0.63111 0.63111 1.00000
  I8 I 0.20179 0.36889 0.36889 1.00000
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