Na2MgH4(SO4)2

Alexandria ALEX

Alex-ID: agm005242899 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2MgH4(SO4)2

Alex-ID

agm005242899

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

205.12

Å³

晶胞参数 a

6.8519

晶胞参数 b

5.3656

晶胞参数 c

6.4960

α 角

81.51

β 角

115.13

γ 角

108.42

组成

元素组成（原子分数）

组成信息

化学式

Na2MgH4(SO4)2

2.00 · 11.8%

1.00 · 5.9%

4.00 · 23.5%

2.00 · 11.8%

8.00 · 47.1%

能量与稳定性

凸包上方能量

0.1403

eV/atom

形成能

-1.8672

eV/atom

校正后总能量

-96.8537

原始总能量

-89.9085

电子结构

间接带隙

4.7621

直接带隙

4.8888

费米能级态密度

0.0000

总磁矩

-0.1028

μB

其他信息

原型 ID

AB2C2D4E8_18_spg2

分解产物

Mg(HO)2 NaS6 Mg3H2(SO5)2 Na6Mg(SO4)4 H2O

计算时间

2023-05-07 13:44:41.927645

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: agm005242899).

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 agm005242899
data_agm005242899
_cell_length_a     6.85186
_cell_length_b     5.36564
_cell_length_c     6.49597
_cell_angle_alpha  81.51205
_cell_angle_beta   115.12766
_cell_angle_gamma  108.41606
_cell_volume       205.12240
_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 0.84440 0.98930 0.74631 1.00000
  Na2 Na 0.15560 0.01070 0.25369 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  H1 H 0.36318 0.63308 0.36576 1.00000
  H2 H 0.63682 0.36692 0.63424 1.00000
  H3 H 0.89670 0.31907 0.11020 1.00000
  H4 H 0.10330 0.68093 0.88980 1.00000
  S1 S 0.31326 0.48681 0.68110 1.00000
  S2 S 0.68674 0.51319 0.31890 1.00000
  O1 O 0.50717 0.72024 0.80063 1.00000
  O2 O 0.49283 0.27976 0.19937 1.00000
  O3 O 0.77096 0.41842 0.58779 1.00000
  O4 O 0.22904 0.58158 0.41221 1.00000
  O5 O 0.58428 0.73102 0.31621 1.00000
  O6 O 0.41572 0.26898 0.68379 1.00000
  O7 O 0.17114 0.86234 0.93879 1.00000
  O8 O 0.82886 0.13766 0.06121 1.00000

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