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Nd2Ge2H5

Alexandria ALEX

Alex-ID: agm007281546 · 空间群: P1 (#1)

基础信息

化学式
Nd2Ge2H5
Alex-ID
agm007281546
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
123.42
ų
晶胞参数 a
4.0825
Å
晶胞参数 b
6.1786
Å
晶胞参数 c
6.0408
Å
α 角
118.95
°
β 角
90.60
°
γ 角
109.02
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Ge2H5
Nd
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1906
eV/atom
形成能
-0.3781
eV/atom
校正后总能量
-38.3811
eV
原始总能量
-38.3811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2572
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_613_spg2

分解产物

NdGeH NdH3 Ge

计算时间

2025-05-27 17:25:51

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: agm007281546).

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 agm007281546
data_agm007281546
_cell_length_a     4.08252
_cell_length_b     6.17859
_cell_length_c     6.04080
_cell_angle_alpha  118.95108
_cell_angle_beta   90.60007
_cell_angle_gamma  109.02244
_cell_volume       123.41700
_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 0.23452 0.89920 0.21577 1.00000
  Nd2 Nd 0.85100 0.15077 0.80515 1.00000
  Ge1 Ge 0.49400 0.49557 0.27649 1.00000
  Ge2 Ge 0.55680 0.50827 0.70721 1.00000
  H1 H 0.16141 0.53896 0.77936 1.00000
  H2 H 0.90310 0.50694 0.22761 1.00000
  H3 H 0.83198 0.09013 0.40730 1.00000
  H4 H 0.25092 0.95475 0.61838 1.00000
  H5 H 0.71627 0.85541 0.96274 1.00000
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