导航

HEAS Data Platform · 材料科学计算数据库

K5HfS5

Alexandria ALEX

Alex-ID: agm003673475 · 空间群: C2/m (#12)

基础信息

化学式
K5HfS5
Alex-ID
agm003673475
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
342.29
ų
晶胞参数 a
5.8746
Å
晶胞参数 b
7.7926
Å
晶胞参数 c
8.5354
Å
α 角
107.51
°
β 角
90.00
°
γ 角
112.14
°

组成

元素组成(原子分数)
组成信息
化学式
K5HfS5
K
5.00 · 45.5%
Hf
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1950
eV/atom
形成能
-1.4160
eV/atom
校正后总能量
-51.6778
eV
原始总能量
-48.3605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
10.9469
总磁矩
1.1535
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

K4HfS4 KS

计算时间

2022-04-09 17:56:33.387553

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: agm003673475).

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 agm003673475
data_agm003673475
_cell_length_a     5.87462
_cell_length_b     7.79263
_cell_length_c     8.53542
_cell_angle_alpha  107.51167
_cell_angle_beta   90.00000
_cell_angle_gamma  112.14393
_cell_volume       342.29023
_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 0.69613 0.39227 0.30888 1.00000
  K2 K 0.67530 0.35061 0.85261 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.32470 0.64939 0.14739 1.00000
  K5 K 0.30387 0.60773 0.69112 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87307 0.74614 0.14335 1.00000
  S2 S 0.86497 0.72994 0.71926 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13503 0.27006 0.28074 1.00000
  S5 S 0.12693 0.25386 0.85665 1.00000
获取直接链接