K7PuFe6(As4O17)2

Alexandria ALEX

Alex-ID: agm011097828 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K7PuFe6(As4O17)2

Alex-ID

agm011097828

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

909.66

Å³

晶胞参数 a

9.4512

晶胞参数 b

10.2393

晶胞参数 c

10.4961

α 角

92.50

β 角

115.51

γ 角

94.93

组成

元素组成（原子分数）

组成信息

化学式

K7PuFe6(As4O17)2

7.00 · 12.5%

1.00 · 1.8%

6.00 · 10.7%

8.00 · 14.3%

34.00 · 60.7%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

-2.0071

eV/atom

校正后总能量

-390.9950

原始总能量

-350.7192

电子结构

间接带隙

0.0293

直接带隙

0.0342

费米能级态密度

8.6392

总磁矩

34.2013

μB

其他信息

原型 ID

AB6C7D8E34_0_spg2

分解产物

KFeAs2O7 K3Fe2(AsO4)3 Fe3(AsO4)2 PuO2 Fe2O3

计算时间

2025-02-26 18:56:15.352276

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: agm011097828).

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 agm011097828
data_agm011097828
_cell_length_a     9.45122
_cell_length_b     10.23933
_cell_length_c     10.49610
_cell_angle_alpha  92.49706
_cell_angle_beta   115.50917
_cell_angle_gamma  94.93100
_cell_volume       909.66442
_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 0.93253 0.65729 0.81078 1.00000
  K2 K 0.06747 0.34271 0.18922 1.00000
  K3 K 0.39044 0.59471 0.07869 1.00000
  K4 K 0.60956 0.40529 0.92131 1.00000
  K5 K 0.26242 0.09613 0.54519 1.00000
  K6 K 0.73758 0.90387 0.45481 1.00000
  K7 K 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.84267 0.03498 0.89755 1.00000
  Fe2 Fe 0.15733 0.96502 0.10245 1.00000
  Fe3 Fe 0.17618 0.25540 0.91718 1.00000
  Fe4 Fe 0.82382 0.74460 0.08282 1.00000
  Fe5 Fe 0.14701 0.72863 0.57731 1.00000
  Fe6 Fe 0.85299 0.27137 0.42269 1.00000
  As1 As 0.20404 0.43342 0.67356 1.00000
  As2 As 0.79596 0.56658 0.32644 1.00000
  As3 As 0.80423 0.30075 0.72364 1.00000
  As4 As 0.19577 0.69925 0.27636 1.00000
  As5 As 0.09709 0.96930 0.78311 1.00000
  As6 As 0.90291 0.03070 0.21689 1.00000
  As7 As 0.44365 0.22893 0.24483 1.00000
  As8 As 0.55635 0.77107 0.75517 1.00000
  O1 O 0.62138 0.93576 0.80130 1.00000
  O2 O 0.37862 0.06424 0.19870 1.00000
  O3 O 0.10454 0.57032 0.66074 1.00000
  O4 O 0.89546 0.42968 0.33926 1.00000
  O5 O 0.99689 0.36130 0.83820 1.00000
  O6 O 0.00311 0.63870 0.16180 1.00000
  O7 O 0.81451 0.11941 0.07297 1.00000
  O8 O 0.18549 0.88059 0.92703 1.00000
  O9 O 0.72997 0.19369 0.80605 1.00000
  O10 O 0.27003 0.80631 0.19395 1.00000
  O11 O 0.06993 0.11931 0.98789 1.00000
  O12 O 0.93007 0.88069 0.01211 1.00000
  O13 O 0.77609 0.23091 0.56163 1.00000
  O14 O 0.22391 0.76909 0.43837 1.00000
  O15 O 0.89877 0.97445 0.73545 1.00000
  O16 O 0.10123 0.02555 0.26455 1.00000
  O17 O 0.36614 0.75396 0.73575 1.00000
  O18 O 0.63386 0.24604 0.26425 1.00000
  O19 O 0.70455 0.43805 0.69808 1.00000
  O20 O 0.29545 0.56195 0.30192 1.00000
  O21 O 0.29551 0.39736 0.84806 1.00000
  O22 O 0.70449 0.60264 0.15194 1.00000
  O23 O 0.35045 0.46039 0.61797 1.00000
  O24 O 0.64955 0.53961 0.38203 1.00000
  O25 O 0.21869 0.11500 0.80728 1.00000
  O26 O 0.78131 0.88500 0.19272 1.00000
  O27 O 0.09449 0.89284 0.63178 1.00000
  O28 O 0.90551 0.10716 0.36822 1.00000
  O29 O 0.41560 0.28898 0.38789 1.00000
  O30 O 0.58440 0.71102 0.61211 1.00000
  O31 O 0.33875 0.32200 0.10664 1.00000
  O32 O 0.66125 0.67800 0.89336 1.00000
  O33 O 0.07896 0.29992 0.57044 1.00000
  O34 O 0.92104 0.70008 0.42956 1.00000

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