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Cs3K3Mg4Si3Te13

Alexandria ALEX

Alex-ID: agm010645352 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Cs3K3Mg4Si3Te13
Alex-ID
agm010645352
元素数
5
位点数
26
空间群
R3m (#160)
晶系
trigonal
体积
1,229.32
ų
晶胞参数 a
10.7446
Å
晶胞参数 b
10.7446
Å
晶胞参数 c
10.7446
Å
α 角
94.32
°
β 角
94.32
°
γ 角
94.32
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3K3Mg4Si3Te13
Cs
3.00 · 11.5%
K
3.00 · 11.5%
Mg
4.00 · 15.4%
Si
3.00 · 11.5%
Te
13.00 · 50.0%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
-0.7233
eV/atom
校正后总能量
-88.1713
eV
原始总能量
-88.1713
eV

电子结构

间接带隙
1.4983
eV
直接带隙
1.5512
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C3D4E13_0_spg160

分解产物

K2MgSiTe4 Cs2MgSiTe4 MgTe

计算时间

2024-08-24 23:44:14.675061

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: agm010645352).

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 agm010645352
data_agm010645352
_cell_length_a     10.74462
_cell_length_b     10.74462
_cell_length_c     10.74462
_cell_angle_alpha  94.31605
_cell_angle_beta   94.31605
_cell_angle_gamma  94.31605
_cell_volume       1229.31632
_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
  Cs1 Cs 0.31978 0.84362 0.84362 1.00000
  Cs2 Cs 0.84362 0.84362 0.31978 1.00000
  Cs3 Cs 0.84362 0.31978 0.84362 1.00000
  K1 K 0.07270 0.50326 0.50326 1.00000
  K2 K 0.50326 0.50326 0.07270 1.00000
  K3 K 0.50326 0.07270 0.50326 1.00000
  Mg1 Mg 0.34176 0.34176 0.34176 1.00000
  Mg2 Mg 0.23550 0.93726 0.23550 1.00000
  Mg3 Mg 0.93726 0.23550 0.23550 1.00000
  Mg4 Mg 0.23550 0.23550 0.93726 1.00000
  Si1 Si 0.11883 0.58148 0.11883 1.00000
  Si2 Si 0.58148 0.11883 0.11883 1.00000
  Si3 Si 0.11883 0.11883 0.58148 1.00000
  Te1 Te 0.29605 0.59591 0.29605 1.00000
  Te2 Te 0.59591 0.29605 0.29605 1.00000
  Te3 Te 0.29605 0.29605 0.59591 1.00000
  Te4 Te 0.18135 0.18135 0.18135 1.00000
  Te5 Te 0.19008 0.48857 0.91138 1.00000
  Te6 Te 0.48857 0.91138 0.19008 1.00000
  Te7 Te 0.91138 0.19008 0.48857 1.00000
  Te8 Te 0.48857 0.19008 0.91138 1.00000
  Te9 Te 0.19008 0.91138 0.48857 1.00000
  Te10 Te 0.91138 0.48857 0.19008 1.00000
  Te11 Te 0.06437 0.79621 0.06437 1.00000
  Te12 Te 0.79621 0.06437 0.06437 1.00000
  Te13 Te 0.06437 0.06437 0.79621 1.00000
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