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Na3GeAs5

Alexandria ALEX

Alex-ID: agm072824972 · 空间群: P1 (#1)

基础信息

化学式
Na3GeAs5
Alex-ID
agm072824972
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
238.29
ų
晶胞参数 a
6.0322
Å
晶胞参数 b
6.6174
Å
晶胞参数 c
7.5280
Å
α 角
83.57
°
β 角
122.87
°
γ 角
108.73
°

组成

元素组成(原子分数)
组成信息
化学式
Na3GeAs5
Na
3.00 · 33.3%
Ge
1.00 · 11.1%
As
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
-0.1751
eV/atom
校正后总能量
-33.3981
eV
原始总能量
-33.3981
eV

电子结构

间接带隙
0.3672
eV
直接带隙
0.3743
eV
费米能级态密度
-0.0663
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_340_spg8

分解产物

Na3As7 NaGeAs NaAs

计算时间

2024-09-24 15:36:06.951722

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: agm072824972).

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 agm072824972
data_agm072824972
_cell_length_a     6.03217
_cell_length_b     6.61744
_cell_length_c     7.52799
_cell_angle_alpha  83.57105
_cell_angle_beta   122.87200
_cell_angle_gamma  108.72766
_cell_volume       238.28771
_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 0.79819 0.44205 0.09733 1.00000
  Na2 Na 0.63306 0.07078 0.53881 1.00000
  Na3 Na 0.33098 0.80760 0.95030 1.00000
  Ge1 Ge 0.99103 0.05232 0.06996 1.00000
  As1 As 0.12034 0.55806 0.55028 1.00000
  As2 As 0.51930 0.52452 0.54911 1.00000
  As3 As 0.34822 0.39445 0.18526 1.00000
  As4 As 0.28255 0.21630 0.67689 1.00000
  As5 As 0.97633 0.93391 0.38205 1.00000
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