KMgS14

Alexandria ALEX

Alex-ID: agm005757036 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KMgS14

Alex-ID

agm005757036

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,330.54

Å³

晶胞参数 a

9.2454

晶胞参数 b

18.1502

晶胞参数 c

18.1502

α 角

60.91

β 角

41.70

γ 角

41.70

组成

元素组成（原子分数）

组成信息

化学式

KMgS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1306

eV/atom

形成能

-0.6979

eV/atom

校正后总能量

-143.2961

原始总能量

-124.7192

电子结构

间接带隙

0.3021

直接带隙

0.3141

费米能级态密度

4.3007

总磁矩

2.0187

μB

其他信息

原型 ID

ABC14_85_spg15

分解产物

MgS2 KS5 MgS18

计算时间

2023-07-21 11:02:58.598176

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: agm005757036).

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 agm005757036
data_agm005757036
_cell_length_a     9.24539
_cell_length_b     18.15022
_cell_length_c     18.15019
_cell_angle_alpha  60.90673
_cell_angle_beta   41.70495
_cell_angle_gamma  41.70444
_cell_volume       1330.53600
_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 0.25000 0.43746 0.06254 1.00000
  K2 K 0.75000 0.56254 0.93746 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.73360 0.33943 0.23603 1.00000
  S2 S 0.26640 0.66057 0.76397 1.00000
  S3 S 0.23359 0.73603 0.83943 1.00000
  S4 S 0.76641 0.26397 0.16057 1.00000
  S5 S 0.94843 0.17881 0.61401 1.00000
  S6 S 0.05157 0.82119 0.38599 1.00000
  S7 S 0.44844 0.11401 0.67881 1.00000
  S8 S 0.55156 0.88599 0.32119 1.00000
  S9 S 0.43360 0.91974 0.68591 1.00000
  S10 S 0.56640 0.08026 0.31409 1.00000
  S11 S 0.93359 0.18592 0.41974 1.00000
  S12 S 0.06641 0.81408 0.58026 1.00000
  S13 S 0.62445 0.57593 0.15298 1.00000
  S14 S 0.56764 0.48768 0.74455 1.00000
  S15 S 0.12445 0.65298 0.07592 1.00000
  S16 S 0.06766 0.24455 0.98767 1.00000
  S17 S 0.37555 0.42407 0.84702 1.00000
  S18 S 0.43236 0.51232 0.25545 1.00000
  S19 S 0.87555 0.34702 0.92408 1.00000
  S20 S 0.93234 0.75545 0.01233 1.00000
  S21 S 0.46797 0.97050 0.74201 1.00000
  S22 S 0.28331 0.93490 0.31137 1.00000
  S23 S 0.96799 0.24201 0.47049 1.00000
  S24 S 0.78333 0.81136 0.43489 1.00000
  S25 S 0.53203 0.02950 0.25799 1.00000
  S26 S 0.71669 0.06510 0.68863 1.00000
  S27 S 0.03201 0.75799 0.52951 1.00000
  S28 S 0.21667 0.18864 0.56511 1.00000

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