导航

HEAS Data Platform · 材料科学计算数据库

K2Hf3(NiS4)2

Alexandria ALEX

Alex-ID: agm009201284 · 空间群: C2/m (#12)

基础信息

化学式
K2Hf3(NiS4)2
Alex-ID
agm009201284
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
338.26
ų
晶胞参数 a
7.6018
Å
晶胞参数 b
7.6018
Å
晶胞参数 c
13.8845
Å
α 角
65.86
°
β 角
65.86
°
γ 角
27.70
°

组成

元素组成(原子分数)
组成信息
化学式
K2Hf3(NiS4)2
K
2.00 · 13.3%
Hf
3.00 · 20.0%
Ni
2.00 · 13.3%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-1.6814
eV/atom
校正后总能量
-101.8728
eV
原始总能量
-96.5651
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
7.0748
总磁矩
1.6339
μB

其他信息

原型 ID

A2B2C3D8_15_spg12

分解产物

K(HfS2)4 KHfNiS3 NiS

计算时间

2024-03-08 07:43:31.632863

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: agm009201284).

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 agm009201284
data_agm009201284
_cell_length_a     7.60181
_cell_length_b     7.60181
_cell_length_c     13.88451
_cell_angle_alpha  65.85987
_cell_angle_beta   65.85987
_cell_angle_gamma  27.69963
_cell_volume       338.26209
_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 0.15929 0.15929 0.20937 1.00000
  K2 K 0.84071 0.84071 0.79063 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.16350 0.16350 0.62301 1.00000
  Hf3 Hf 0.83650 0.83650 0.37699 1.00000
  Ni1 Ni 0.55951 0.55951 0.80961 1.00000
  Ni2 Ni 0.44049 0.44049 0.19039 1.00000
  S1 S 0.14971 0.14971 0.81401 1.00000
  S2 S 0.85029 0.85029 0.18599 1.00000
  S3 S 0.20055 0.20055 0.42488 1.00000
  S4 S 0.79945 0.79945 0.57512 1.00000
  S5 S 0.53413 0.53413 0.65815 1.00000
  S6 S 0.46587 0.46587 0.34185 1.00000
  S7 S 0.40712 0.40712 0.94664 1.00000
  S8 S 0.59288 0.59288 0.05336 1.00000
获取直接链接