Na2GeTe3

Alexandria ALEX

Alex-ID: agm071237247 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Na2GeTe3

Alex-ID

agm071237247

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,691.79

Å³

晶胞参数 a

11.9156

晶胞参数 b

11.9156

晶胞参数 c

11.9156

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na2GeTe3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2295

eV/atom

形成能

-0.3102

eV/atom

校正后总能量

-74.1676

原始总能量

-74.1676

电子结构

间接带隙

1.6843

直接带隙

1.7974

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_6000_spg212

分解产物

GeTe Na4Ge2Te5 NaTe3

计算时间

2024-08-07 03:01:00.113908

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: agm071237247).

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 agm071237247
data_agm071237247
_cell_length_a     11.91559
_cell_length_b     11.91559
_cell_length_c     11.91559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1691.79187
_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 0.53503 0.53503 0.53503 1.00000
  Na2 Na 0.96497 0.46497 0.03503 1.00000
  Na3 Na 0.46497 0.03503 0.96497 1.00000
  Na4 Na 0.03503 0.96497 0.46497 1.00000
  Na5 Na 0.78503 0.28503 0.21497 1.00000
  Na6 Na 0.71497 0.71497 0.71497 1.00000
  Na7 Na 0.28503 0.21497 0.78503 1.00000
  Na8 Na 0.21497 0.78503 0.28503 1.00000
  Ge1 Ge 0.12500 0.12500 0.12500 1.00000
  Ge2 Ge 0.37500 0.87500 0.62500 1.00000
  Ge3 Ge 0.87500 0.62500 0.37500 1.00000
  Ge4 Ge 0.62500 0.37500 0.87500 1.00000
  Te1 Te 0.62500 0.22683 0.02317 1.00000
  Te2 Te 0.87500 0.77317 0.52317 1.00000
  Te3 Te 0.37500 0.72683 0.47683 1.00000
  Te4 Te 0.12500 0.27317 0.97683 1.00000
  Te5 Te 0.02317 0.62500 0.22683 1.00000
  Te6 Te 0.52317 0.87500 0.77317 1.00000
  Te7 Te 0.47683 0.37500 0.72683 1.00000
  Te8 Te 0.97683 0.12500 0.27317 1.00000
  Te9 Te 0.22683 0.02317 0.62500 1.00000
  Te10 Te 0.77317 0.52317 0.87500 1.00000
  Te11 Te 0.72683 0.47683 0.37500 1.00000
  Te12 Te 0.27317 0.97683 0.12500 1.00000

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