Na5(GeBr4)3

Alexandria ALEX

Alex-ID: agm001817536 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Na5(GeBr4)3

Alex-ID

agm001817536

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

2,481.92

Å³

晶胞参数 a

14.7730

晶胞参数 b

14.7730

晶胞参数 c

14.7730

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Na5(GeBr4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2650

eV/atom

形成能

-0.8055

eV/atom

校正后总能量

-226.5293

原始总能量

-226.5293

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

101.3826

总磁矩

0.0103

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Na2GeBr4 GeBr4

计算时间

2021-07-24 07:45:17.574973

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: agm001817536).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001817536
data_agm001817536
_cell_length_a     14.77304
_cell_length_b     14.77304
_cell_length_c     14.77304
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2481.92006
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  Na1 Na 0.12500 0.37500 0.25000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.37500 0.25000 0.12500 1.00000
  Na5 Na 0.50000 0.00000 0.50000 1.00000
  Na6 Na 0.50000 0.50000 0.00000 1.00000
  Na7 Na 0.12500 0.75000 0.37500 1.00000
  Na8 Na 0.75000 0.12500 0.87500 1.00000
  Na9 Na 0.75000 0.62500 0.37500 1.00000
  Na10 Na 0.37500 0.12500 0.75000 1.00000
  Na11 Na 0.62500 0.87500 0.25000 1.00000
  Na12 Na 0.50000 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.00000 0.00000 1.00000
  Na14 Na 0.00000 0.00000 0.50000 1.00000
  Na15 Na 0.25000 0.37500 0.62500 1.00000
  Na16 Na 0.25000 0.87500 0.12500 1.00000
  Na17 Na 0.00000 0.50000 0.50000 1.00000
  Na18 Na 0.87500 0.25000 0.62500 1.00000
  Na19 Na 0.62500 0.75000 0.87500 1.00000
  Na20 Na 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.73176 0.12484 0.05584 1.00000
  Br2 Br 0.32408 0.55584 0.43100 1.00000
  Br3 Br 0.94416 0.37516 0.26824 1.00000
  Br4 Br 0.55584 0.23176 0.12484 1.00000
  Br5 Br 0.60692 0.73176 0.67592 1.00000
  Br6 Br 0.94416 0.56900 0.17592 1.00000
  Br7 Br 0.32408 0.76824 0.39308 1.00000
  Br8 Br 0.06900 0.89308 0.12484 1.00000
  Br9 Br 0.56900 0.94416 0.67592 1.00000
  Br10 Br 0.73176 0.60692 0.17592 1.00000
  Br11 Br 0.76824 0.44416 0.37516 1.00000
  Br12 Br 0.82408 0.93100 0.05584 1.00000
  Br13 Br 0.12484 0.73176 0.55584 1.00000
  Br14 Br 0.37516 0.43100 0.10692 1.00000
  Br15 Br 0.10692 0.93100 0.37516 1.00000
  Br16 Br 0.39308 0.12484 0.56900 1.00000
  Br17 Br 0.10692 0.17592 0.23176 1.00000
  Br18 Br 0.44416 0.67592 0.06900 1.00000
  Br19 Br 0.82408 0.89308 0.26824 1.00000
  Br20 Br 0.12484 0.39308 0.06900 1.00000
  Br21 Br 0.37516 0.94416 0.76824 1.00000
  Br22 Br 0.56900 0.62484 0.39308 1.00000
  Br23 Br 0.93100 0.82408 0.55584 1.00000
  Br24 Br 0.76824 0.32408 0.89308 1.00000
  Br25 Br 0.43100 0.37516 0.60692 1.00000
  Br26 Br 0.06900 0.17592 0.44416 1.00000
  Br27 Br 0.23176 0.67592 0.10692 1.00000
  Br28 Br 0.17592 0.10692 0.73176 1.00000
  Br29 Br 0.62484 0.05584 0.23176 1.00000
  Br30 Br 0.87516 0.60692 0.93100 1.00000
  Br31 Br 0.55584 0.32408 0.93100 1.00000
  Br32 Br 0.60692 0.87516 0.43100 1.00000
  Br33 Br 0.89308 0.82408 0.76824 1.00000
  Br34 Br 0.89308 0.06900 0.62484 1.00000
  Br35 Br 0.87516 0.26824 0.44416 1.00000
  Br36 Br 0.17592 0.06900 0.94416 1.00000
  Br37 Br 0.62484 0.56900 0.89308 1.00000
  Br38 Br 0.43100 0.05584 0.32408 1.00000
  Br39 Br 0.26824 0.39308 0.82408 1.00000
  Br40 Br 0.23176 0.55584 0.62484 1.00000
  Br41 Br 0.93100 0.10692 0.87516 1.00000
  Br42 Br 0.67592 0.23176 0.60692 1.00000
  Br43 Br 0.44416 0.76824 0.87516 1.00000
  Br44 Br 0.05584 0.43100 0.82408 1.00000
  Br45 Br 0.39308 0.26824 0.32408 1.00000
  Br46 Br 0.05584 0.62484 0.73176 1.00000
  Br47 Br 0.67592 0.44416 0.56900 1.00000
  Br48 Br 0.26824 0.87516 0.94416 1.00000

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