导航

HEAS Data Platform · 材料科学计算数据库

NdInSn

Alexandria ALEX

Alex-ID: agm005656894 · 空间群: Cmcm (#63)

基础信息

化学式
NdInSn
Alex-ID
agm005656894
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
170.48
ų
晶胞参数 a
6.0867
Å
晶胞参数 b
6.4915
Å
晶胞参数 c
5.2800
Å
α 角
90.00
°
β 角
125.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdInSn
Nd
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1952
eV/atom
形成能
-0.3963
eV/atom
校正后总能量
-25.4677
eV
原始总能量
-25.4677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1182
eV
费米能级态密度
2.7505
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7752_spg40

分解产物

NdSn2 Nd3Sn4 NdIn3

计算时间

2023-06-17 16:55:04.058990

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: agm005656894).

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 agm005656894
data_agm005656894
_cell_length_a     6.08667
_cell_length_b     6.49154
_cell_length_c     5.28001
_cell_angle_alpha  90.00000
_cell_angle_beta   125.19686
_cell_angle_gamma  90.00000
_cell_volume       170.48197
_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 0.67267 0.75000 0.84534 1.00000
  Nd2 Nd 0.32733 0.25000 0.15466 1.00000
  In1 In 0.30689 0.75000 0.11379 1.00000
  In2 In 0.69311 0.25000 0.88621 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
获取直接链接