Na3Ge6Pt5

Alexandria ALEX

Alex-ID: agm005698307 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Na3Ge6Pt5

Alex-ID

agm005698307

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

508.30

Å³

晶胞参数 a

4.2005

晶胞参数 b

9.2349

晶胞参数 c

13.1036

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

Na3Ge6Pt5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0559

eV/atom

形成能

-0.4127

eV/atom

校正后总能量

-135.7576

原始总能量

-135.7576

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3610

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

Na(Ge2Pt)2 Ge3Pt2 Na3(GePt)4

计算时间

2023-06-30 12:11:04.707090

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: agm005698307).

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 agm005698307
data_agm005698307
_cell_length_a     4.20047
_cell_length_b     9.23488
_cell_length_c     13.10362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.29960
_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 0.00000 0.24767 0.69772 1.00000
  Na2 Na 0.50000 0.75233 0.19772 1.00000
  Na3 Na 0.50000 0.75233 0.80228 1.00000
  Na4 Na 0.00000 0.26054 0.00000 1.00000
  Na5 Na 0.50000 0.73946 0.50000 1.00000
  Na6 Na 0.00000 0.24767 0.30228 1.00000
  Ge1 Ge 0.00000 0.98168 0.84137 1.00000
  Ge2 Ge 0.50000 0.01832 0.65863 1.00000
  Ge3 Ge 0.50000 0.40882 0.81430 1.00000
  Ge4 Ge 0.50000 0.60409 0.00000 1.00000
  Ge5 Ge 0.00000 0.39591 0.50000 1.00000
  Ge6 Ge 0.00000 0.59118 0.68570 1.00000
  Ge7 Ge 0.00000 0.59118 0.31430 1.00000
  Ge8 Ge 0.50000 0.97062 0.00000 1.00000
  Ge9 Ge 0.00000 0.98168 0.15863 1.00000
  Ge10 Ge 0.50000 0.40882 0.18570 1.00000
  Ge11 Ge 0.00000 0.02938 0.50000 1.00000
  Ge12 Ge 0.50000 0.01832 0.34137 1.00000
  Pt1 Pt 0.00000 0.53879 0.88315 1.00000
  Pt2 Pt 0.00000 0.86833 0.65857 1.00000
  Pt3 Pt 0.00000 0.81026 0.00000 1.00000
  Pt4 Pt 0.50000 0.46121 0.61685 1.00000
  Pt5 Pt 0.50000 0.18974 0.50000 1.00000
  Pt6 Pt 0.00000 0.53879 0.11685 1.00000
  Pt7 Pt 0.50000 0.46121 0.38315 1.00000
  Pt8 Pt 0.00000 0.86833 0.34143 1.00000
  Pt9 Pt 0.50000 0.13167 0.84143 1.00000
  Pt10 Pt 0.50000 0.13167 0.15857 1.00000

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