K4MgCd(SiO3)4

Alexandria ALEX

Alex-ID: agm010700577 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

K4MgCd(SiO3)4

Alex-ID

agm010700577

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

349.17

Å³

晶胞参数 a

5.3703

晶胞参数 b

5.3703

晶胞参数 c

12.6827

α 角

77.77

β 角

102.23

γ 角

90.72

组成

元素组成（原子分数）

组成信息

化学式

K4MgCd(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

0.0080

eV/atom

形成能

-2.7952

eV/atom

校正后总能量

-149.6122

原始总能量

-141.1847

电子结构

间接带隙

3.6753

直接带隙

3.7010

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D4E12_17_spg5

分解产物

K2Si2O5 K2Mg(SiO3)2 K2Cd2Si2O7

计算时间

2025-02-28 14:20:13

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: agm010700577).

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 agm010700577
data_agm010700577
_cell_length_a     5.37029
_cell_length_b     5.37029
_cell_length_c     12.68267
_cell_angle_alpha  77.77468
_cell_angle_beta   102.22532
_cell_angle_gamma  90.71639
_cell_volume       349.16679
_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 0.65388 0.34732 0.36237 1.00000
  K2 K 0.34732 0.65388 0.63763 1.00000
  K3 K 0.04730 0.42622 0.15616 1.00000
  K4 K 0.42622 0.04730 0.84384 1.00000
  Mg1 Mg 0.22640 0.22640 0.50000 1.00000
  Cd1 Cd 0.47937 0.47937 0.00000 1.00000
  Si1 Si 0.11056 0.82344 0.33136 1.00000
  Si2 Si 0.82344 0.11056 0.66864 1.00000
  Si3 Si 0.53554 0.91926 0.17673 1.00000
  Si4 Si 0.91926 0.53554 0.82327 1.00000
  O1 O 0.14753 0.58343 0.43422 1.00000
  O2 O 0.58343 0.14753 0.56578 1.00000
  O3 O 0.45990 0.83245 0.06002 1.00000
  O4 O 0.83245 0.45990 0.93998 1.00000
  O5 O 0.33276 0.79459 0.25746 1.00000
  O6 O 0.79459 0.33276 0.74254 1.00000
  O7 O 0.82707 0.79811 0.24581 1.00000
  O8 O 0.79811 0.82707 0.75419 1.00000
  O9 O 0.12315 0.09772 0.36463 1.00000
  O10 O 0.09772 0.12315 0.63537 1.00000
  O11 O 0.53038 0.22804 0.16276 1.00000
  O12 O 0.22804 0.53038 0.83724 1.00000

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