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Nd(In4Sb3)2

Alexandria ALEX

Alex-ID: agm072904792 · 空间群: P-1 (#2)

基础信息

化学式
Nd(In4Sb3)2
Alex-ID
agm072904792
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
462.93
ų
晶胞参数 a
7.9264
Å
晶胞参数 b
8.3121
Å
晶胞参数 c
8.6152
Å
α 角
81.73
°
β 角
63.42
°
γ 角
65.92
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(In4Sb3)2
Nd
1.00 · 6.7%
In
8.00 · 53.3%
Sb
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1548
eV/atom
形成能
-0.0727
eV/atom
校正后总能量
-52.7540
eV
原始总能量
-52.7540
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
6.9721
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_68_spg148

分解产物

InSb In NdSb

计算时间

2024-10-06 18:44:46.747448

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: agm072904792).

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 agm072904792
data_agm072904792
_cell_length_a     7.92635
_cell_length_b     8.31212
_cell_length_c     8.61516
_cell_angle_alpha  81.73164
_cell_angle_beta   63.42104
_cell_angle_gamma  65.92161
_cell_volume       462.93142
_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 0.00001 0.99998 1.00000 1.00000
  In1 In 0.15267 0.23744 0.17643 1.00000
  In2 In 0.84733 0.76255 0.82358 1.00000
  In3 In 0.67683 0.44535 0.12590 1.00000
  In4 In 0.00811 0.79909 0.42002 1.00000
  In5 In 0.47897 0.00977 0.72020 1.00000
  In6 In 0.32318 0.55464 0.87411 1.00000
  In7 In 0.99192 0.20091 0.57996 1.00000
  In8 In 0.52102 0.99024 0.27979 1.00000
  Sb1 Sb 0.71550 0.18485 0.40559 1.00000
  Sb2 Sb 0.39385 0.79856 0.08716 1.00000
  Sb3 Sb 0.08845 0.36024 0.80325 1.00000
  Sb4 Sb 0.28449 0.81515 0.59441 1.00000
  Sb5 Sb 0.60615 0.20145 0.91286 1.00000
  Sb6 Sb 0.91153 0.63976 0.19674 1.00000
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