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NdGe2Au3

Alexandria ALEX

Alex-ID: agm005669391 · 空间群: C2/m (#12)

基础信息

化学式
NdGe2Au3
Alex-ID
agm005669391
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
375.70
ų
晶胞参数 a
4.4909
Å
晶胞参数 b
8.7800
Å
晶胞参数 c
10.1747
Å
α 角
103.89
°
β 角
90.00
°
γ 角
104.82
°

组成

元素组成(原子分数)
组成信息
化学式
NdGe2Au3
Nd
3.00 · 16.7%
Ge
6.00 · 33.3%
Au
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
-0.4508
eV/atom
校正后总能量
-79.6322
eV
原始总能量
-79.6322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
4.8737
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_326_spg12

分解产物

Nd(GeAu)2 Nd14Au51 Ge

计算时间

2023-08-18 04:15:12.820172

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: agm005669391).

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 agm005669391
data_agm005669391
_cell_length_a     4.49086
_cell_length_b     8.78000
_cell_length_c     10.17470
_cell_angle_alpha  103.88812
_cell_angle_beta   90.00000
_cell_angle_gamma  104.81766
_cell_volume       375.70019
_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 0.17126 0.34253 0.70453 1.00000
  Nd2 Nd 0.82874 0.65747 0.29547 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.19259 0.38519 0.10344 1.00000
  Ge2 Ge 0.80741 0.61481 0.89656 1.00000
  Ge3 Ge 0.47340 0.94681 0.22085 1.00000
  Ge4 Ge 0.52660 0.05319 0.77915 1.00000
  Ge5 Ge 0.34498 0.68995 0.52900 1.00000
  Ge6 Ge 0.65502 0.31005 0.47100 1.00000
  Au1 Au 0.01604 0.03208 0.33762 1.00000
  Au2 Au 0.98396 0.96792 0.66238 1.00000
  Au3 Au 0.19443 0.38886 0.36822 1.00000
  Au4 Au 0.80557 0.61114 0.63178 1.00000
  Au5 Au 0.62187 0.24373 0.19031 1.00000
  Au6 Au 0.37813 0.75627 0.80969 1.00000
  Au7 Au 0.50000 0.00000 0.50000 1.00000
  Au8 Au 0.33427 0.66855 0.05985 1.00000
  Au9 Au 0.66573 0.33145 0.94015 1.00000
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