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Nd5(SmIn2)2

Alexandria ALEX

Alex-ID: agm005678317 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Nd5(SmIn2)2
Alex-ID
agm005678317
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
331.07
ų
晶胞参数 a
3.4967
Å
晶胞参数 b
8.8205
Å
晶胞参数 c
10.7835
Å
α 角
84.51
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5(SmIn2)2
Nd
5.00 · 45.5%
Sm
2.00 · 18.2%
In
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-0.2784
eV/atom
校正后总能量
-47.4502
eV
原始总能量
-47.4502
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
12.2901
总磁矩
0.0006
μB

其他信息

原型 ID

A2B4C5_662_spg10

分解产物

Sm2In Nd2SmIn3 Nd5SmIn2

计算时间

2023-06-21 16:03:43.698679

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: agm005678317).

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 agm005678317
data_agm005678317
_cell_length_a     3.49674
_cell_length_b     8.82051
_cell_length_c     10.78352
_cell_angle_alpha  84.51295
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       331.07243
_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 1.00000 0.45906 0.33419 1.00000
  Nd2 Nd 0.00000 0.84187 0.14108 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.15813 0.85892 1.00000
  Nd5 Nd 0.00000 0.54094 0.66581 1.00000
  Sm1 Sm 1.00000 0.91810 0.63708 1.00000
  Sm2 Sm 0.00000 0.08190 0.36292 1.00000
  In1 In 0.50000 0.24692 0.57838 1.00000
  In2 In 0.50000 0.79883 0.87810 1.00000
  In3 In 0.50000 0.75308 0.42162 1.00000
  In4 In 0.50000 0.20117 0.12190 1.00000
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