导航

HEAS Data Platform · 材料科学计算数据库

K2MgSi3S8

Alexandria ALEX

Alex-ID: agm011663291 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式
K2MgSi3S8
Alex-ID
agm011663291
元素数
4
位点数
56
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,525.07
ų
晶胞参数 a
7.1986
Å
晶胞参数 b
12.8071
Å
晶胞参数 c
16.5423
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2MgSi3S8
K
8.00 · 14.3%
Mg
4.00 · 7.1%
Si
12.00 · 21.4%
S
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-1.3828
eV/atom
校正后总能量
-289.7877
eV
原始总能量
-268.5570
eV

电子结构

间接带隙
3.2316
eV
直接带隙
3.2316
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_74_spg19

分解产物

K2Si2S5 Mg2SiS4 SiS2

计算时间

2024-11-08 13:26:12.107787

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: agm011663291).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011663291
data_agm011663291
_cell_length_a     7.19856
_cell_length_b     12.80706
_cell_length_c     16.54230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1525.07382
_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 0.24269 0.63508 0.06787 1.00000
  K2 K 0.25731 0.36492 0.56787 1.00000
  K3 K 0.74269 0.86492 0.93213 1.00000
  K4 K 0.75731 0.13508 0.43213 1.00000
  K5 K 0.80151 0.79068 0.33046 1.00000
  K6 K 0.69849 0.20932 0.83046 1.00000
  K7 K 0.30151 0.70932 0.66954 1.00000
  K8 K 0.19849 0.29068 0.16954 1.00000
  Mg1 Mg 0.46544 0.49812 0.36249 1.00000
  Mg2 Mg 0.03456 0.50188 0.86249 1.00000
  Mg3 Mg 0.96544 0.00188 0.63751 1.00000
  Mg4 Mg 0.53456 0.99812 0.13751 1.00000
  Si1 Si 0.28897 0.04140 0.31625 1.00000
  Si2 Si 0.21103 0.95860 0.81625 1.00000
  Si3 Si 0.78897 0.45860 0.68375 1.00000
  Si4 Si 0.71103 0.54140 0.18375 1.00000
  Si5 Si 0.24143 0.95096 0.47329 1.00000
  Si6 Si 0.25857 0.04904 0.97329 1.00000
  Si7 Si 0.74143 0.54904 0.52671 1.00000
  Si8 Si 0.75857 0.45096 0.02671 1.00000
  Si9 Si 0.04044 0.96612 0.14831 1.00000
  Si10 Si 0.45956 0.03388 0.64831 1.00000
  Si11 Si 0.54044 0.53388 0.85169 1.00000
  Si12 Si 0.95956 0.46612 0.35169 1.00000
  S1 S 0.96167 0.59011 0.44373 1.00000
  S2 S 0.53833 0.40989 0.94373 1.00000
  S3 S 0.46167 0.90989 0.55627 1.00000
  S4 S 0.03833 0.09011 0.05627 1.00000
  S5 S 0.47555 0.59544 0.49156 1.00000
  S6 S 0.02445 0.40456 0.99156 1.00000
  S7 S 0.97555 0.90456 0.50844 1.00000
  S8 S 0.52445 0.09544 0.00844 1.00000
  S9 S 0.27739 0.87264 0.14581 1.00000
  S10 S 0.22261 0.12736 0.64581 1.00000
  S11 S 0.77739 0.62736 0.85419 1.00000
  S12 S 0.72261 0.37264 0.35419 1.00000
  S13 S 0.29768 0.62381 0.86123 1.00000
  S14 S 0.20232 0.37619 0.36123 1.00000
  S15 S 0.79768 0.87619 0.13877 1.00000
  S16 S 0.70232 0.12381 0.63877 1.00000
  S17 S 0.98182 0.55829 0.23912 1.00000
  S18 S 0.51818 0.44171 0.73912 1.00000
  S19 S 0.48182 0.94171 0.76088 1.00000
  S20 S 0.01818 0.05829 0.26088 1.00000
  S21 S 0.49377 0.61384 0.24479 1.00000
  S22 S 0.00623 0.38616 0.74479 1.00000
  S23 S 0.99377 0.88616 0.75521 1.00000
  S24 S 0.50623 0.11384 0.25521 1.00000
  S25 S 0.25619 0.11322 0.43483 1.00000
  S26 S 0.24381 0.88678 0.93483 1.00000
  S27 S 0.75619 0.38678 0.56517 1.00000
  S28 S 0.74381 0.61322 0.06517 1.00000
  S29 S 0.32341 0.88149 0.35859 1.00000
  S30 S 0.17659 0.11851 0.85859 1.00000
  S31 S 0.82341 0.61851 0.64141 1.00000
  S32 S 0.67659 0.38149 0.14141 1.00000
获取直接链接