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Nd(InSb)2

Alexandria ALEX

Alex-ID: agm002341237 · 空间群: C2/m (#12)

基础信息

化学式
Nd(InSb)2
Alex-ID
agm002341237
元素数
3
位点数
5
空间群
C2/m (#12)
晶系
monoclinic
体积
173.97
ų
晶胞参数 a
4.5062
Å
晶胞参数 b
4.4939
Å
晶胞参数 c
10.1686
Å
α 角
89.94
°
β 角
78.80
°
γ 角
60.09
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(InSb)2
Sb
2.00 · 40.0%
Nd
1.00 · 20.0%
In
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1431
eV/atom
形成能
-0.3732
eV/atom
校正后总能量
-20.4222
eV
原始总能量
-20.4222
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
2.7105
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_37_spg166

分解产物

InSb In NdSb

计算时间

2019-02-01 04:19:29

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: agm002341237).

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 agm002341237
data_agm002341237
_cell_length_a     4.50619
_cell_length_b     4.49388
_cell_length_c     10.16864
_cell_angle_alpha  89.94351
_cell_angle_beta   78.79652
_cell_angle_gamma  60.08988
_cell_volume       173.97288
_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
  Sb1 Sb 0.55225 0.72348 0.19304 1.00000
  Sb2 Sb 0.44775 0.27652 0.80696 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.12889 0.43487 0.34491 1.00000
  In2 In 0.87111 0.56513 0.65509 1.00000
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