NaSO4

Alexandria ALEX

Alex-ID: agm005273883 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaSO4

Alex-ID

agm005273883

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

162.59

Å³

晶胞参数 a

4.8970

晶胞参数 b

5.7552

晶胞参数 c

6.1542

α 角

101.31

β 角

102.76

γ 角

98.41

组成

元素组成（原子分数）

组成信息

化学式

NaSO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0422

eV/atom

形成能

-1.9962

eV/atom

校正后总能量

-74.5126

原始总能量

-67.5674

电子结构

间接带隙

3.5483

直接带隙

3.5616

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_550_spg2

分解产物

SO12 Na2SO4 Na2S2O7

计算时间

2023-05-05 07:26:23.938148

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: agm005273883).

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 agm005273883
data_agm005273883
_cell_length_a     4.89702
_cell_length_b     5.75523
_cell_length_c     6.15423
_cell_angle_alpha  101.30954
_cell_angle_beta   102.75952
_cell_angle_gamma  98.40660
_cell_volume       162.59052
_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 0.02635 0.31151 0.20340 1.00000
  Na2 Na 0.97365 0.68849 0.79660 1.00000
  S1 S 0.61033 0.77782 0.24994 1.00000
  S2 S 0.38967 0.22218 0.75006 1.00000
  O1 O 0.77042 0.89250 0.11256 1.00000
  O2 O 0.22958 0.10750 0.88744 1.00000
  O3 O 0.58139 0.03348 0.41627 1.00000
  O4 O 0.23407 0.35432 0.60204 1.00000
  O5 O 0.41861 0.96652 0.58373 1.00000
  O6 O 0.32012 0.64962 0.12953 1.00000
  O7 O 0.76593 0.64568 0.39796 1.00000
  O8 O 0.67988 0.35038 0.87047 1.00000

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