K2MgMnH4(I2O7)2

Alexandria ALEX

Alex-ID: agm005238595 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2MgMnH4(I2O7)2

Alex-ID

agm005238595

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

408.50

Å³

晶胞参数 a

7.9645

晶胞参数 b

8.0676

晶胞参数 c

8.1960

α 角

90.76

β 角

113.49

γ 角

118.94

组成

元素组成（原子分数）

组成信息

化学式

K2MgMnH4(I2O7)2

2.00 · 7.7%

1.00 · 3.8%

4.00 · 15.4%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0847

eV/atom

形成能

-1.3678

eV/atom

校正后总能量

-137.1057

原始总能量

-125.5927

电子结构

间接带隙

2.0552

直接带隙

2.0636

费米能级态密度

0.0000

总磁矩

4.9564

μB

其他信息

原型 ID

ABC2D4E4F14_4_spg1

分解产物

K2MgH4(I2O7)2 Mn2O3 Mg2MnO4 KI3 H2O KI

计算时间

2023-05-10 13:53:34.450502

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: agm005238595).

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 agm005238595
data_agm005238595
_cell_length_a     7.96447
_cell_length_b     8.06757
_cell_length_c     8.19604
_cell_angle_alpha  90.76454
_cell_angle_beta   113.48619
_cell_angle_gamma  118.93983
_cell_volume       408.50152
_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 0.60338 0.62727 0.93350 1.00000
  K2 K 0.09067 0.11953 0.94587 1.00000
  Mg1 Mg 0.54103 0.27191 0.32285 1.00000
  Mn1 Mn 0.06662 0.58791 0.50395 1.00000
  H1 H 0.48109 0.87486 0.53783 1.00000
  H2 H 0.30107 0.93155 0.43790 1.00000
  H3 H 0.76007 0.07742 0.56944 1.00000
  H4 H 0.84424 0.35249 0.65411 1.00000
  I1 I 0.15032 0.65158 0.98816 1.00000
  I2 I 0.67080 0.17692 0.02476 1.00000
  I3 I 0.15143 0.18190 0.49849 1.00000
  I4 I 0.64859 0.70359 0.40847 1.00000
  O1 O 0.81494 0.33774 0.52422 1.00000
  O2 O 0.24764 0.44086 0.50260 1.00000
  O3 O 0.93996 0.78816 0.45761 1.00000
  O4 O 0.29910 0.13849 0.39222 1.00000
  O5 O 0.73391 0.96350 0.62245 1.00000
  O6 O 0.96832 0.73878 0.91342 1.00000
  O7 O 0.82028 0.05767 0.11631 1.00000
  O8 O 0.25522 0.68960 0.81911 1.00000
  O9 O 0.83488 0.41886 0.18566 1.00000
  O10 O 0.31770 0.81838 0.46150 1.00000
  O11 O 0.32098 0.21796 0.74090 1.00000
  O12 O 0.49357 0.46750 0.20526 1.00000
  O13 O 0.95434 0.38410 0.89824 1.00000
  O14 O 0.46972 0.06969 0.11641 1.00000

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