KMgH5(SO5)2

Alexandria ALEX

Alex-ID: agm005249568 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KMgH5(SO5)2

Alex-ID

agm005249568

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

254.15

Å³

晶胞参数 a

5.3813

晶胞参数 b

7.5316

晶胞参数 c

7.5513

α 角

103.51

β 角

111.55

γ 角

105.81

组成

元素组成（原子分数）

组成信息

化学式

KMgH5(SO5)2

1.00 · 5.3%

5.00 · 26.3%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.6579

eV/atom

形成能

-1.3526

eV/atom

校正后总能量

-102.4326

原始总能量

-94.0828

电子结构

间接带隙

0.4418

直接带隙

0.4516

费米能级态密度

0.0421

总磁矩

2.1030

μB

其他信息

原型 ID

ABC2D5E10_13_spg1

分解产物

MgH2SO5 KHSO4 H2O

计算时间

2023-05-07 22:43:05.177992

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: agm005249568).

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 agm005249568
data_agm005249568
_cell_length_a     5.38133
_cell_length_b     7.53160
_cell_length_c     7.55127
_cell_angle_alpha  103.51045
_cell_angle_beta   111.55053
_cell_angle_gamma  105.80502
_cell_volume       254.14721
_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
  K1 K 0.61811 0.29363 0.64014 1.00000
  Mg1 Mg 0.96708 0.85787 0.95374 1.00000
  H1 H 0.49941 0.60486 0.08088 1.00000
  H2 H 0.54477 0.00879 0.18382 1.00000
  H3 H 0.42361 0.84709 0.26143 1.00000
  H4 H 0.38986 0.06020 0.88969 1.00000
  H5 H 0.28299 0.33625 0.84458 1.00000
  S1 S 0.87596 0.73454 0.47664 1.00000
  S2 S 0.95561 0.46185 0.32240 1.00000
  O1 O 0.88166 0.68700 0.66308 1.00000
  O2 O 0.14120 0.18955 0.77009 1.00000
  O3 O 0.37573 0.94905 0.20754 1.00000
  O4 O 0.25065 0.10957 0.92849 1.00000
  O5 O 0.56112 0.68044 0.32587 1.00000
  O6 O 0.63170 0.98337 0.87226 1.00000
  O7 O 0.81117 0.61278 0.01172 1.00000
  O8 O 0.79092 0.03364 0.07868 1.00000
  O9 O 0.49603 0.56593 0.94335 1.00000
  O10 O 0.01744 0.36858 0.48262 1.00000

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