KMgFe(SO4)3

Alexandria ALEX

Alex-ID: agm010217060 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

KMgFe(SO4)3

Alex-ID

agm010217060

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

490.80

Å³

晶胞参数 a

9.2739

晶胞参数 b

9.2739

晶胞参数 c

9.2739

α 角

54.44

β 角

54.44

γ 角

54.44

组成

元素组成（原子分数）

组成信息

化学式

KMgFe(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

-2.2763

eV/atom

校正后总能量

-248.0280

原始总能量

-221.7263

电子结构

间接带隙

2.2151

直接带隙

2.2482

费米能级态密度

0.0000

总磁矩

10.2620

μB

其他信息

原型 ID

ABCD3E12_6_spg148

分解产物

KMgFe(SO4)3

计算时间

2025-02-02 13:40:17

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: agm010217060).

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 agm010217060
data_agm010217060
_cell_length_a     9.27388
_cell_length_b     9.27388
_cell_length_c     9.27388
_cell_angle_alpha  54.43545
_cell_angle_beta   54.43545
_cell_angle_gamma  54.43545
_cell_volume       490.80444
_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 0.65327 0.65327 0.65327 1.00000
  Mg2 Mg 0.34673 0.34673 0.34673 1.00000
  Fe1 Fe 0.15184 0.15184 0.15184 1.00000
  Fe2 Fe 0.84816 0.84816 0.84816 1.00000
  S1 S 0.03847 0.45884 0.75359 1.00000
  S2 S 0.75359 0.03847 0.45884 1.00000
  S3 S 0.45884 0.75359 0.03847 1.00000
  S4 S 0.96153 0.54116 0.24641 1.00000
  S5 S 0.24641 0.96153 0.54116 1.00000
  S6 S 0.54116 0.24641 0.96153 1.00000
  O1 O 0.98431 0.37932 0.22607 1.00000
  O2 O 0.22607 0.98431 0.37932 1.00000
  O3 O 0.37932 0.22607 0.98431 1.00000
  O4 O 0.01569 0.62068 0.77393 1.00000
  O5 O 0.77393 0.01569 0.62068 1.00000
  O6 O 0.62068 0.77393 0.01569 1.00000
  O7 O 0.77416 0.85949 0.47751 1.00000
  O8 O 0.47751 0.77416 0.85949 1.00000
  O9 O 0.85949 0.47751 0.77416 1.00000
  O10 O 0.22584 0.14051 0.52249 1.00000
  O11 O 0.52249 0.22584 0.14051 1.00000
  O12 O 0.14051 0.52249 0.22584 1.00000
  O13 O 0.10115 0.27873 0.90848 1.00000
  O14 O 0.90848 0.10115 0.27873 1.00000
  O15 O 0.27873 0.90848 0.10115 1.00000
  O16 O 0.89885 0.72127 0.09152 1.00000
  O17 O 0.09152 0.89885 0.72127 1.00000
  O18 O 0.72127 0.09152 0.89885 1.00000
  O19 O 0.43235 0.80979 0.54947 1.00000
  O20 O 0.54947 0.43235 0.80979 1.00000
  O21 O 0.80979 0.54947 0.43235 1.00000
  O22 O 0.56765 0.19021 0.45053 1.00000
  O23 O 0.45053 0.56765 0.19021 1.00000
  O24 O 0.19021 0.45053 0.56765 1.00000

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