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Na2GeH4

Alexandria ALEX

Alex-ID: agm096493151 · 空间群: Pm (#6)

基础信息

化学式
Na2GeH4
Alex-ID
agm096493151
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
112.43
ų
晶胞参数 a
3.7118
Å
晶胞参数 b
4.7351
Å
晶胞参数 c
6.6829
Å
α 角
90.73
°
β 角
89.85
°
γ 角
106.80
°

组成

元素组成(原子分数)
组成信息
化学式
Na2GeH4
Na
2.00 · 28.6%
Ge
1.00 · 14.3%
H
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-0.0953
eV/atom
校正后总能量
-20.8818
eV
原始总能量
-20.8818
eV

电子结构

间接带隙
2.6039
eV
直接带隙
2.7022
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_22_spg12

分解产物

NaH7 Ge NaH

计算时间

2025-04-10 19:54:35

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: agm096493151).

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 agm096493151
data_agm096493151
_cell_length_a     3.71183
_cell_length_b     4.73509
_cell_length_c     6.68285
_cell_angle_alpha  90.73388
_cell_angle_beta   89.84517
_cell_angle_gamma  106.80313
_cell_volume       112.43280
_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
  Na1 Na 0.42343 0.94766 0.86850 1.00000
  Na2 Na 0.42548 0.96095 0.41760 1.00000
  Ge1 Ge 0.82634 0.52380 0.14247 1.00000
  H1 H 0.51607 0.45731 0.31799 1.00000
  H2 H 0.93293 0.96835 0.64320 1.00000
  H3 H 0.86051 0.19303 0.14337 1.00000
  H4 H 0.51523 0.44889 0.96687 1.00000
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