KMgMn(SO4)3

Alexandria ALEX

Alex-ID: agm010218992 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KMgMn(SO4)3

Alex-ID

agm010218992

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

485.74

Å³

晶胞参数 a

8.3695

晶胞参数 b

8.3662

晶胞参数 c

9.2701

α 角

64.57

β 角

62.23

γ 角

61.29

组成

元素组成（原子分数）

组成信息

化学式

KMgMn(SO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2746

eV/atom

校正后总能量

-249.3785

原始总能量

-225.1811

电子结构

间接带隙

0.8820

直接带隙

0.8867

费米能级态密度

-0.2381

总磁矩

7.8226

μB

其他信息

原型 ID

ABCD3E12_6_spg148

分解产物

KMgMn(SO4)3

计算时间

2024-12-31 17:28:22

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: agm010218992).

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 agm010218992
data_agm010218992
_cell_length_a     8.36954
_cell_length_b     8.36615
_cell_length_c     9.27006
_cell_angle_alpha  64.56870
_cell_angle_beta   62.23179
_cell_angle_gamma  61.29030
_cell_volume       485.73595
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.65300 0.65499 0.03576 1.00000
  Mg2 Mg 0.34700 0.34501 0.96424 1.00000
  Mn1 Mn 0.14857 0.15858 0.54540 1.00000
  Mn2 Mn 0.85143 0.84142 0.45460 1.00000
  S1 S 0.04541 0.45213 0.75076 1.00000
  S2 S 0.75692 0.03575 0.74660 1.00000
  S3 S 0.46160 0.74570 0.75252 1.00000
  S4 S 0.95459 0.54787 0.24924 1.00000
  S5 S 0.24308 0.96425 0.25340 1.00000
  S6 S 0.53840 0.25430 0.24748 1.00000
  O1 O 0.96633 0.39877 0.40878 1.00000
  O2 O 0.21252 0.98718 0.41762 1.00000
  O3 O 0.37805 0.22874 0.41574 1.00000
  O4 O 0.03367 0.60123 0.59122 1.00000
  O5 O 0.78748 0.01282 0.58238 1.00000
  O6 O 0.62195 0.77126 0.58426 1.00000
  O7 O 0.78915 0.85597 0.87717 1.00000
  O8 O 0.48371 0.78243 0.88270 1.00000
  O9 O 0.85798 0.47098 0.88652 1.00000
  O10 O 0.21085 0.14403 0.12283 1.00000
  O11 O 0.51629 0.21757 0.11730 1.00000
  O12 O 0.14202 0.52902 0.11348 1.00000
  O13 O 0.12030 0.26134 0.71761 1.00000
  O14 O 0.89985 0.11943 0.71132 1.00000
  O15 O 0.27817 0.88024 0.72137 1.00000
  O16 O 0.87970 0.73866 0.28239 1.00000
  O17 O 0.10015 0.88057 0.28868 1.00000
  O18 O 0.72183 0.11976 0.27863 1.00000
  O19 O 0.43727 0.82555 0.20263 1.00000
  O20 O 0.52680 0.45080 0.20214 1.00000
  O21 O 0.81010 0.55134 0.19832 1.00000
  O22 O 0.56273 0.17445 0.79737 1.00000
  O23 O 0.47320 0.54920 0.79786 1.00000
  O24 O 0.18990 0.44866 0.80168 1.00000

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