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NdCoGe3

Alexandria ALEX

Alex-ID: agm002265031 · 空间群: I4mm (#107)

基础信息

化学式
NdCoGe3
Alex-ID
agm002265031
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
92.38
ų
晶胞参数 a
4.3182
Å
晶胞参数 b
4.3182
Å
晶胞参数 c
5.8176
Å
α 角
111.76
°
β 角
111.76
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
NdCoGe3
Co
1.00 · 20.0%
Ge
3.00 · 60.0%
Nd
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5670
eV/atom
校正后总能量
-28.5834
eV
原始总能量
-28.5834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
1.3650
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

NdCoGe3

计算时间

2018-12-21 11:10:54

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: agm002265031).

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 agm002265031
data_agm002265031
_cell_length_a     4.31820
_cell_length_b     4.31820
_cell_length_c     5.81760
_cell_angle_alpha  111.75992
_cell_angle_beta   111.75992
_cell_angle_gamma  89.99399
_cell_volume       92.37764
_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
  Co1 Co 0.24285 0.24285 0.48543 1.00000
  Ge1 Ge 0.83504 0.33510 0.66991 1.00000
  Ge2 Ge 0.33510 0.83504 0.66991 1.00000
  Ge3 Ge 0.01187 0.01187 0.02377 1.00000
  Nd1 Nd 0.57633 0.57633 0.15337 1.00000
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