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K2HfGeS5

Alexandria ALEX

Alex-ID: agm005149455 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2HfGeS5
Alex-ID
agm005149455
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
487.87
ų
晶胞参数 a
3.7565
Å
晶胞参数 b
9.6328
Å
晶胞参数 c
13.7465
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.24
°

组成

元素组成(原子分数)
组成信息
化学式
K2HfGeS5
K
4.00 · 22.2%
Hf
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-1.4840
eV/atom
校正后总能量
-101.5374
eV
原始总能量
-94.9028
eV

电子结构

间接带隙
0.8707
eV
直接带隙
0.8707
eV
费米能级态密度
-0.0726
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

K2GeS3 HfS2

计算时间

2023-01-19 13:53:44.654696

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: agm005149455).

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 agm005149455
data_agm005149455
_cell_length_a     3.75646
_cell_length_b     9.63276
_cell_length_c     13.74650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.24378
_cell_volume       487.87164
_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 0.87189 0.74378 0.82440 1.00000
  K2 K 0.12333 0.24665 0.67663 1.00000
  K3 K 0.12811 0.25622 0.32440 1.00000
  K4 K 0.87667 0.75335 0.17663 1.00000
  Hf1 Hf 0.78765 0.57530 0.53478 1.00000
  Hf2 Hf 0.21235 0.42470 0.03478 1.00000
  Ge1 Ge 0.56751 0.13503 0.92037 1.00000
  Ge2 Ge 0.43249 0.86497 0.42037 1.00000
  S1 S 0.33295 0.66589 0.00273 1.00000
  S2 S 0.68617 0.37234 0.89879 1.00000
  S3 S 0.50852 0.01704 0.78878 1.00000
  S4 S 0.30103 0.60207 0.65349 1.00000
  S5 S 0.94308 0.88616 0.52400 1.00000
  S6 S 0.66705 0.33411 0.50273 1.00000
  S7 S 0.31383 0.62766 0.39879 1.00000
  S8 S 0.49148 0.98296 0.28878 1.00000
  S9 S 0.69897 0.39793 0.15349 1.00000
  S10 S 0.05692 0.11384 0.02400 1.00000
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