K4MgZn(SiO3)4

Alexandria ALEX

Alex-ID: agm010701293 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

K4MgZn(SiO3)4

Alex-ID

agm010701293

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

339.69

Å³

晶胞参数 a

5.3513

晶胞参数 b

5.3513

晶胞参数 c

12.4674

α 角

77.32

β 角

102.68

γ 角

91.21

组成

元素组成（原子分数）

组成信息

化学式

K4MgZn(SiO3)4

4.00 · 18.2%

1.00 · 4.5%

4.00 · 18.2%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0097

eV/atom

形成能

-2.8402

eV/atom

校正后总能量

-150.9570

原始总能量

-142.5295

电子结构

间接带隙

4.2521

直接带隙

4.2621

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABC4D4E12_17_spg5

分解产物

K2Mg(SiO3)2 K2Zn(SiO3)2

计算时间

2025-01-18 16:30:03

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: agm010701293).

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 agm010701293
data_agm010701293
_cell_length_a     5.35133
_cell_length_b     5.35133
_cell_length_c     12.46740
_cell_angle_alpha  77.32218
_cell_angle_beta   102.67782
_cell_angle_gamma  91.20848
_cell_volume       339.69078
_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 0.31007 0.69943 0.14607 1.00000
  K2 K 0.69943 0.31007 0.85393 1.00000
  K3 K 0.41779 0.09468 0.35313 1.00000
  K4 K 0.09468 0.41779 0.64687 1.00000
  Mg1 Mg 0.26663 0.26663 0.00000 1.00000
  Zn1 Zn 0.51542 0.51542 0.50000 1.00000
  Si1 Si 0.84011 0.21523 0.17009 1.00000
  Si2 Si 0.21523 0.84011 0.82991 1.00000
  Si3 Si 0.91873 0.63417 0.33024 1.00000
  Si4 Si 0.63417 0.91873 0.66976 1.00000
  O1 O 0.97125 0.28935 0.06351 1.00000
  O2 O 0.28935 0.97125 0.93649 1.00000
  O3 O 0.15084 0.60492 0.43966 1.00000
  O4 O 0.60492 0.15084 0.56034 1.00000
  O5 O 0.94370 0.91673 0.24234 1.00000
  O6 O 0.91673 0.94370 0.75766 1.00000
  O7 O 0.95469 0.40861 0.25934 1.00000
  O8 O 0.40861 0.95469 0.74066 1.00000
  O9 O 0.53079 0.23324 0.13929 1.00000
  O10 O 0.23324 0.53079 0.86071 1.00000
  O11 O 0.63601 0.62123 0.35867 1.00000
  O12 O 0.62123 0.63601 0.64133 1.00000

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