Na2GeS3O7

Alexandria ALEX

Alex-ID: agm005288633 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2GeS3O7

Alex-ID

agm005288633

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

444.95

Å³

晶胞参数 a

7.9773

晶胞参数 b

6.8755

晶胞参数 c

8.8384

α 角

66.71

β 角

89.92

γ 角

91.98

组成

元素组成（原子分数）

组成信息

化学式

Na2GeS3O7

4.00 · 15.4%

2.00 · 7.7%

6.00 · 23.1%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.9040

eV/atom

形成能

-1.0966

eV/atom

校正后总能量

-137.2022

原始总能量

-123.3894

电子结构

间接带隙

0.1303

直接带隙

0.1605

费米能级态密度

5.5083

总磁矩

1.8475

μB

其他信息

原型 ID

AB2C3D7_47_spg2

分解产物

Na2SO4 S8O Na2S2O7 GeO2

计算时间

2023-05-11 04:33:36.635676

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: agm005288633).

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 agm005288633
data_agm005288633
_cell_length_a     7.97733
_cell_length_b     6.87545
_cell_length_c     8.83837
_cell_angle_alpha  66.71263
_cell_angle_beta   89.91848
_cell_angle_gamma  91.98149
_cell_volume       444.94644
_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 0.15001 0.59783 0.60022 1.00000
  Na2 Na 0.84999 0.40217 0.39978 1.00000
  Na3 Na 0.56315 0.46064 0.69841 1.00000
  Na4 Na 0.43685 0.53936 0.30159 1.00000
  Ge1 Ge 0.09885 0.98850 0.14677 1.00000
  Ge2 Ge 0.90115 0.01150 0.85323 1.00000
  S1 S 0.94962 0.36854 0.07964 1.00000
  S2 S 0.05038 0.63146 0.92036 1.00000
  S3 S 0.28202 0.07522 0.35700 1.00000
  S4 S 0.71798 0.92478 0.64300 1.00000
  S5 S 0.20911 0.07290 0.87024 1.00000
  S6 S 0.79089 0.92710 0.12976 1.00000
  O1 O 0.18208 0.70765 0.18332 1.00000
  O2 O 0.81792 0.29235 0.81668 1.00000
  O3 O 0.18117 0.98324 0.51149 1.00000
  O4 O 0.81883 0.01676 0.48851 1.00000
  O5 O 0.52101 0.43241 0.06898 1.00000
  O6 O 0.47899 0.56759 0.93102 1.00000
  O7 O 0.41640 0.70764 0.48106 1.00000
  O8 O 0.58360 0.29236 0.51894 1.00000
  O9 O 0.27588 0.30263 0.78657 1.00000
  O10 O 0.72412 0.69737 0.21343 1.00000
  O11 O 0.12290 0.52907 0.32076 1.00000
  O12 O 0.87710 0.47093 0.67924 1.00000
  O13 O 0.55715 0.07471 0.62992 1.00000
  O14 O 0.44285 0.92529 0.37008 1.00000

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