CsKPu4(PO4)6

Alexandria ALEX

Alex-ID: agm010801913 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

CsKPu4(PO4)6

Alex-ID

agm010801913

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

599.01

Å³

晶胞参数 a

9.9838

晶胞参数 b

9.9838

晶胞参数 c

9.9838

α 角

53.64

β 角

53.64

γ 角

53.64

组成

元素组成（原子分数）

组成信息

化学式

CsKPu4(PO4)6

1.00 · 2.8%

4.00 · 11.1%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-3.0497

eV/atom

校正后总能量

-320.5328

原始总能量

-303.6778

电子结构

间接带隙

0.2243

直接带隙

0.2343

费米能级态密度

16.4391

总磁矩

16.0000

μB

其他信息

原型 ID

ABC4D6E24_0_spg148

分解产物

KPu2(PO4)3 CsPu2(PO4)3

计算时间

2024-07-29 19:05:52.611555

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: agm010801913).

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 agm010801913
data_agm010801913
_cell_length_a     9.98379
_cell_length_b     9.98379
_cell_length_c     9.98379
_cell_angle_alpha  53.64029
_cell_angle_beta   53.64029
_cell_angle_gamma  53.64029
_cell_volume       599.00984
_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 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.65051 0.65051 0.65051 1.00000
  Pu2 Pu 0.15422 0.15422 0.15422 1.00000
  Pu3 Pu 0.34949 0.34949 0.34949 1.00000
  Pu4 Pu 0.84578 0.84578 0.84578 1.00000
  P1 P 0.46124 0.74829 0.04242 1.00000
  P2 P 0.74829 0.04242 0.46124 1.00000
  P3 P 0.04242 0.46124 0.74829 1.00000
  P4 P 0.25171 0.95758 0.53876 1.00000
  P5 P 0.95758 0.53876 0.25171 1.00000
  P6 P 0.53876 0.25171 0.95758 1.00000
  O1 O 0.48306 0.73126 0.88518 1.00000
  O2 O 0.73126 0.88518 0.48306 1.00000
  O3 O 0.88518 0.48306 0.73126 1.00000
  O4 O 0.27508 0.98003 0.35910 1.00000
  O5 O 0.98003 0.35910 0.27508 1.00000
  O6 O 0.35910 0.27508 0.98003 1.00000
  O7 O 0.51694 0.26874 0.11482 1.00000
  O8 O 0.26874 0.11482 0.51694 1.00000
  O9 O 0.11482 0.51694 0.26874 1.00000
  O10 O 0.72492 0.01997 0.64090 1.00000
  O11 O 0.01997 0.64090 0.72492 1.00000
  O12 O 0.64090 0.72492 0.01997 1.00000
  O13 O 0.31899 0.93555 0.04807 1.00000
  O14 O 0.93555 0.04807 0.31899 1.00000
  O15 O 0.04807 0.31899 0.93555 1.00000
  O16 O 0.39911 0.77905 0.60218 1.00000
  O17 O 0.77905 0.60218 0.39911 1.00000
  O18 O 0.60218 0.39911 0.77905 1.00000
  O19 O 0.68101 0.06445 0.95193 1.00000
  O20 O 0.06445 0.95193 0.68101 1.00000
  O21 O 0.95193 0.68101 0.06445 1.00000
  O22 O 0.60089 0.22095 0.39782 1.00000
  O23 O 0.22095 0.39782 0.60089 1.00000
  O24 O 0.39782 0.60089 0.22095 1.00000

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