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NdGeBi

Alexandria ALEX

Alex-ID: agm005678907 · 空间群: Cmcm (#63)

基础信息

化学式
NdGeBi
Alex-ID
agm005678907
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
165.06
ų
晶胞参数 a
4.2180
Å
晶胞参数 b
4.5642
Å
晶胞参数 c
8.8724
Å
α 角
104.90
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdGeBi
Nd
2.00 · 33.3%
Ge
2.00 · 33.3%
Bi
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.6551
eV/atom
校正后总能量
-30.4720
eV
原始总能量
-30.4720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1070
eV
费米能级态密度
1.6020
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10286_spg63

分解产物

NdBi2 Nd4Ge7 Bi

计算时间

2023-06-17 11:40:56.428938

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: agm005678907).

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 agm005678907
data_agm005678907
_cell_length_a     4.21797
_cell_length_b     4.56416
_cell_length_c     8.87237
_cell_angle_alpha  104.90468
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.05927
_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 0.25000 0.09519 0.19038 1.00000
  Nd2 Nd 0.75000 0.90481 0.80962 1.00000
  Ge1 Ge 0.25000 0.45183 0.90367 1.00000
  Ge2 Ge 0.75000 0.54817 0.09633 1.00000
  Bi1 Bi 0.25000 0.74749 0.49498 1.00000
  Bi2 Bi 0.75000 0.25251 0.50502 1.00000
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