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Nd2In8Si2Au5

Alexandria ALEX

Alex-ID: agm009248264 · 空间群: Cmmm (#65)

基础信息

化学式
Nd2In8Si2Au5
Alex-ID
agm009248264
元素数
4
位点数
17
空间群
Cmmm (#65)
晶系
orthorhombic
体积
398.93
ų
晶胞参数 a
20.0885
Å
晶胞参数 b
20.0885
Å
晶胞参数 c
4.5366
Å
α 角
90.00
°
β 角
90.00
°
γ 角
167.41
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2In8Si2Au5
Nd
2.00 · 11.8%
In
8.00 · 47.1%
Si
2.00 · 11.8%
Au
5.00 · 29.4%

能量与稳定性

凸包上方能量
0.0341
eV/atom
形成能
-0.3790
eV/atom
校正后总能量
-65.3771
eV
原始总能量
-65.3771
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
6.9844
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5D8_8_spg65

分解产物

NdInAu2 Nd2In5Au3 In2Au Nd2Si3Au

计算时间

2024-12-12 03:05:12

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: agm009248264).

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 agm009248264
data_agm009248264
_cell_length_a     20.08848
_cell_length_b     20.08848
_cell_length_c     4.53661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.41377
_cell_volume       398.93335
_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 0.70829 0.29171 0.50000 1.00000
  Nd2 Nd 0.29171 0.70829 0.50000 1.00000
  In1 In 0.63204 0.36796 0.00000 1.00000
  In2 In 0.36796 0.63204 0.00000 1.00000
  In3 In 0.86595 0.13405 0.50000 1.00000
  In4 In 0.13405 0.86595 0.50000 1.00000
  In5 In 0.95668 0.04332 0.50000 1.00000
  In6 In 0.04332 0.95668 0.50000 1.00000
  In7 In 0.54577 0.45423 0.00000 1.00000
  In8 In 0.45423 0.54577 0.00000 1.00000
  Si1 Si 0.76369 0.23631 0.00000 1.00000
  Si2 Si 0.23631 0.76369 0.00000 1.00000
  Au1 Au 0.82382 0.17618 0.00000 1.00000
  Au2 Au 0.17618 0.82382 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.58832 0.41168 0.50000 1.00000
  Au5 Au 0.41168 0.58832 0.50000 1.00000
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