MgH2(SO4)2

Alexandria ALEX

Alex-ID: agm005253549 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MgH2(SO4)2

Alex-ID

agm005253549

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

381.99

Å³

晶胞参数 a

11.3516

晶胞参数 b

4.8777

晶胞参数 c

7.4764

α 角

67.33

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

MgH2(SO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.5072

eV/atom

形成能

-1.5789

eV/atom

校正后总能量

-153.0404

原始总能量

-139.1499

电子结构

间接带隙

3.6669

直接带隙

3.6878

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D8_220_spg14

分解产物

MgH2SO5 MgS2O7 MgH6(SO4)4

计算时间

2023-05-10 17:03:43.058584

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: agm005253549).

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 agm005253549
data_agm005253549
_cell_length_a     11.35156
_cell_length_b     4.87768
_cell_length_c     7.47641
_cell_angle_alpha  67.33172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.98518
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.74243 0.46040 0.67722 1.00000
  H2 H 0.75757 0.46040 0.17722 1.00000
  H3 H 0.25757 0.53960 0.32278 1.00000
  H4 H 0.24243 0.53960 0.82278 1.00000
  S1 S 0.51077 0.39699 0.79147 1.00000
  S2 S 0.98923 0.39699 0.29147 1.00000
  S3 S 0.48923 0.60301 0.20853 1.00000
  S4 S 0.01077 0.60301 0.70853 1.00000
  O1 O 0.31023 0.67155 0.81979 1.00000
  O2 O 0.18977 0.67155 0.31979 1.00000
  O3 O 0.68977 0.32845 0.18021 1.00000
  O4 O 0.81023 0.32845 0.68021 1.00000
  O5 O 0.60036 0.62438 0.66926 1.00000
  O6 O 0.89964 0.62438 0.16926 1.00000
  O7 O 0.39964 0.37562 0.33074 1.00000
  O8 O 0.10036 0.37562 0.83074 1.00000
  O9 O 0.38489 0.63493 0.67257 1.00000
  O10 O 0.11511 0.63493 0.17257 1.00000
  O11 O 0.61511 0.36507 0.32743 1.00000
  O12 O 0.88489 0.36507 0.82743 1.00000
  O13 O 0.50368 0.14817 0.72409 1.00000
  O14 O 0.99632 0.14817 0.22409 1.00000
  O15 O 0.49632 0.85183 0.27591 1.00000
  O16 O 0.00368 0.85183 0.77591 1.00000

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