K4Ni(PS4)2

Alexandria ALEX

Alex-ID: agm020089467 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K4Ni(PS4)2

Alex-ID

agm020089467

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

824.47

Å³

晶胞参数 a

7.0798

晶胞参数 b

12.7035

晶胞参数 c

9.2140

α 角

90.00

β 角

95.79

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K4Ni(PS4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-1.1781

eV/atom

校正后总能量

-143.4076

原始总能量

-132.7923

电子结构

间接带隙

1.0867

直接带隙

1.1717

费米能级态密度

-0.0344

总磁矩

0.2407

μB

其他信息

原型 ID

AB2C4D8_45_spg14

分解产物

K4Ni(PS4)2

计算时间

2024-12-23 10:19:08

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: agm020089467).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020089467
data_agm020089467
_cell_length_a     7.07983
_cell_length_b     12.70350
_cell_length_c     9.21395
_cell_angle_alpha  90.00000
_cell_angle_beta   95.78608
_cell_angle_gamma  90.00000
_cell_volume       824.46791
_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 0.65394 0.86535 0.65597 1.00000
  K2 K 0.34606 0.36535 0.84403 1.00000
  K3 K 0.34606 0.13465 0.34403 1.00000
  K4 K 0.65394 0.63465 0.15597 1.00000
  K5 K 0.19562 0.64235 0.53150 1.00000
  K6 K 0.80438 0.14235 0.96850 1.00000
  K7 K 0.80438 0.35765 0.46850 1.00000
  K8 K 0.19562 0.85765 0.03150 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  P1 P 0.73214 0.57986 0.74914 1.00000
  P2 P 0.26786 0.07986 0.75086 1.00000
  P3 P 0.26786 0.42014 0.25086 1.00000
  P4 P 0.73214 0.92014 0.24914 1.00000
  S1 S 0.18809 0.92701 0.67969 1.00000
  S2 S 0.81191 0.42701 0.82031 1.00000
  S3 S 0.81191 0.07299 0.32031 1.00000
  S4 S 0.18809 0.57299 0.17969 1.00000
  S5 S 0.73738 0.60679 0.53429 1.00000
  S6 S 0.26262 0.10679 0.96571 1.00000
  S7 S 0.26262 0.39321 0.46571 1.00000
  S8 S 0.73738 0.89321 0.03429 1.00000
  S9 S 0.96579 0.85337 0.37387 1.00000
  S10 S 0.03421 0.35337 0.12613 1.00000
  S11 S 0.03421 0.14663 0.62613 1.00000
  S12 S 0.96579 0.64663 0.87387 1.00000
  S13 S 0.48141 0.62349 0.81819 1.00000
  S14 S 0.51859 0.12349 0.68181 1.00000
  S15 S 0.51859 0.37651 0.18181 1.00000
  S16 S 0.48141 0.87651 0.31819 1.00000

获取直接链接