KPuP3HO10

Alexandria ALEX

Alex-ID: agm006336399 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KPuP3HO10

Alex-ID

agm006336399

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

450.31

Å³

晶胞参数 a

7.1075

晶胞参数 b

7.9134

晶胞参数 c

8.6835

α 角

74.53

β 角

73.37

γ 角

82.64

组成

元素组成（原子分数）

组成信息

化学式

KPuP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7414

eV/atom

校正后总能量

-256.6944

原始总能量

-242.6486

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

18.4438

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD3E10_9_spg2

分解产物

KPuP3HO10

计算时间

2024-12-19 04:20:27

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: agm006336399).

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 agm006336399
data_agm006336399
_cell_length_a     7.10751
_cell_length_b     7.91341
_cell_length_c     8.68347
_cell_angle_alpha  74.53315
_cell_angle_beta   73.36739
_cell_angle_gamma  82.64212
_cell_volume       450.30876
_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 0.28927 0.27530 0.96241 1.00000
  K2 K 0.71073 0.72470 0.03759 1.00000
  Pu1 Pu 0.72173 0.63005 0.51726 1.00000
  Pu2 Pu 0.27827 0.36995 0.48274 1.00000
  P1 P 0.82969 0.30802 0.34317 1.00000
  P2 P 0.83031 0.23542 0.81487 1.00000
  P3 P 0.16969 0.76458 0.18513 1.00000
  P4 P 0.35147 0.95432 0.36093 1.00000
  P5 P 0.17031 0.69198 0.65683 1.00000
  P6 P 0.64853 0.04568 0.63907 1.00000
  H1 H 0.18073 0.79429 0.92186 1.00000
  H2 H 0.81927 0.20571 0.07814 1.00000
  O1 O 0.76090 0.15221 0.00647 1.00000
  O2 O 0.96183 0.37148 0.42631 1.00000
  O3 O 0.45941 0.15652 0.66626 1.00000
  O4 O 0.36386 0.57449 0.63075 1.00000
  O5 O 0.64068 0.84896 0.67308 1.00000
  O6 O 0.77802 0.10757 0.45056 1.00000
  O7 O 0.21853 0.92762 0.24811 1.00000
  O8 O 0.08128 0.70514 0.83317 1.00000
  O9 O 0.22198 0.89243 0.54944 1.00000
  O10 O 0.54059 0.84348 0.33374 1.00000
  O11 O 0.78147 0.07238 0.75189 1.00000
  O12 O 0.35932 0.15104 0.32692 1.00000
  O13 O 0.95042 0.74365 0.24491 1.00000
  O14 O 0.91872 0.29486 0.16683 1.00000
  O15 O 0.30248 0.60483 0.23559 1.00000
  O16 O 0.69752 0.39517 0.76441 1.00000
  O17 O 0.03817 0.62852 0.57369 1.00000
  O18 O 0.63614 0.42551 0.36925 1.00000
  O19 O 0.04958 0.25635 0.75509 1.00000
  O20 O 0.23910 0.84779 0.99353 1.00000

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