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NaAc2Ge

Alexandria ALEX

Alex-ID: agm003623969 · 空间群: C2/c (#15)

基础信息

化学式
NaAc2Ge
Alex-ID
agm003623969
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
340.74
ų
晶胞参数 a
4.3376
Å
晶胞参数 b
7.8496
Å
晶胞参数 c
10.3146
Å
α 角
83.29
°
β 角
102.25
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
NaAc2Ge
Na
2.00 · 25.0%
Ac
4.00 · 50.0%
Ge
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1845
eV/atom
形成能
-0.2296
eV/atom
校正后总能量
-30.1433
eV
原始总能量
-30.1433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
8.9811
总磁矩
0.0010
μB

其他信息

原型 ID

ABC2_2552_spg8

分解产物

Ac4Ge3 Na Ac

计算时间

2022-04-14 16:14:10.510763

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: agm003623969).

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 agm003623969
data_agm003623969
_cell_length_a     4.33762
_cell_length_b     7.84956
_cell_length_c     10.31465
_cell_angle_alpha  83.28874
_cell_angle_beta   102.24691
_cell_angle_gamma  89.98057
_cell_volume       340.73908
_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 0.03796 0.91752 0.07077 1.00000
  Na2 Na 0.04115 0.41880 0.07095 1.00000
  Ac1 Ac 0.14603 0.72009 0.74896 1.00000
  Ac2 Ac 0.94132 0.11745 0.39314 1.00000
  Ac3 Ac 0.46585 0.61766 0.39296 1.00000
  Ac4 Ac 0.62056 0.22041 0.74852 1.00000
  Ge1 Ge 0.54363 0.91883 0.57095 1.00000
  Ge2 Ge 0.04317 0.41908 0.57074 1.00000
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