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NdGe4Rh

Alexandria ALEX

Alex-ID: agm003748992 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
NdGe4Rh
Alex-ID
agm003748992
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
245.03
ų
晶胞参数 a
6.3041
Å
晶胞参数 b
6.9306
Å
晶胞参数 c
6.4673
Å
α 角
95.65
°
β 角
119.22
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
NdGe4Rh
Nd
2.00 · 16.7%
Ge
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1325
eV/atom
形成能
-0.4506
eV/atom
校正后总能量
-66.5939
eV
原始总能量
-66.5939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1030
eV
费米能级态密度
5.9307
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1483_spg15

分解产物

NdGe3Rh Ge

计算时间

2022-04-18 13:20:13.430039

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: agm003748992).

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 agm003748992
data_agm003748992
_cell_length_a     6.30414
_cell_length_b     6.93060
_cell_length_c     6.46725
_cell_angle_alpha  95.64775
_cell_angle_beta   119.21934
_cell_angle_gamma  90.03109
_cell_volume       245.02803
_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 0.89586 0.75104 0.00176 1.00000
  Nd2 Nd 0.10414 0.24896 0.99824 1.00000
  Ge1 Ge 0.57272 0.09138 0.89630 1.00000
  Ge2 Ge 0.67770 0.40930 0.10219 1.00000
  Ge3 Ge 0.42728 0.90862 0.10370 1.00000
  Ge4 Ge 0.32230 0.59070 0.89781 1.00000
  Ge5 Ge 0.87560 0.85778 0.50917 1.00000
  Ge6 Ge 0.36728 0.64220 0.49267 1.00000
  Ge7 Ge 0.12440 0.14222 0.49083 1.00000
  Ge8 Ge 0.63272 0.35780 0.50733 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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