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Nd3Ge4Au7

Alexandria ALEX

Alex-ID: agm005693696 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd3Ge4Au7
Alex-ID
agm005693696
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
291.47
ų
晶胞参数 a
4.4712
Å
晶胞参数 b
8.5235
Å
晶胞参数 c
8.6102
Å
α 角
69.52
°
β 角
74.95
°
γ 角
74.79
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Ge4Au7
Nd
3.00 · 21.4%
Ge
4.00 · 28.6%
Au
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-0.5876
eV/atom
校正后总能量
-63.9551
eV
原始总能量
-63.9551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1107
eV
费米能级态密度
6.2850
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Nd3(GeAu)4 Nd(GeAu)2 Nd14Au51

计算时间

2023-06-29 16:29:57.238915

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: agm005693696).

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 agm005693696
data_agm005693696
_cell_length_a     4.47120
_cell_length_b     8.52348
_cell_length_c     8.61017
_cell_angle_alpha  69.52037
_cell_angle_beta   74.95091
_cell_angle_gamma  74.79416
_cell_volume       291.47434
_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 0.31073 0.18927 0.18927 1.00000
  Nd2 Nd 0.68927 0.81073 0.81073 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66527 0.45425 0.21521 1.00000
  Ge2 Ge 0.33473 0.54575 0.78479 1.00000
  Ge3 Ge 0.87286 0.90891 0.34538 1.00000
  Ge4 Ge 0.12714 0.09109 0.65462 1.00000
  Au1 Au 0.32742 0.81654 0.52862 1.00000
  Au2 Au 0.49211 0.21484 0.80094 1.00000
  Au3 Au 0.85027 0.38689 0.91258 1.00000
  Au4 Au 0.67258 0.18346 0.47138 1.00000
  Au5 Au 0.14973 0.61311 0.08742 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50789 0.78516 0.19906 1.00000
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