KFeP3HO10

Alexandria ALEX

Alex-ID: agm006333763 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KFeP3HO10

Alex-ID

agm006333763

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

452.66

Å³

晶胞参数 a

7.4005

晶胞参数 b

7.4056

晶胞参数 c

9.5608

α 角

71.46

β 角

71.43

γ 角

69.56

组成

元素组成（原子分数）

组成信息

化学式

KFeP3HO10

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

0.0003

eV/atom

形成能

-2.4869

eV/atom

校正后总能量

-236.8118

原始总能量

-217.3000

电子结构

间接带隙

2.5939

直接带隙

2.5947

费米能级态密度

0.0000

总磁矩

10.0700

μB

其他信息

原型 ID

ABCD3E10_3_spg15

分解产物

KFeP3HO10

计算时间

2024-12-08 14:11:32

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: agm006333763).

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 agm006333763
data_agm006333763
_cell_length_a     7.40054
_cell_length_b     7.40562
_cell_length_c     9.56076
_cell_angle_alpha  71.46140
_cell_angle_beta   71.43014
_cell_angle_gamma  69.56301
_cell_volume       452.65595
_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 0.44815 0.55300 0.74959 1.00000
  K2 K 0.55185 0.44700 0.25041 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  P1 P 0.86088 0.71709 0.79678 1.00000
  P2 P 0.13912 0.28291 0.20322 1.00000
  P3 P 0.71577 0.85931 0.29709 1.00000
  P4 P 0.28423 0.14069 0.70291 1.00000
  P5 P 0.12062 0.87853 0.24890 1.00000
  P6 P 0.87938 0.12147 0.75110 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  O1 O 0.91052 0.92694 0.69868 1.00000
  O2 O 0.08948 0.07306 0.30132 1.00000
  O3 O 0.60513 0.03291 0.37493 1.00000
  O4 O 0.39487 0.96709 0.62507 1.00000
  O5 O 0.65844 0.76368 0.90724 1.00000
  O6 O 0.34156 0.23632 0.09276 1.00000
  O7 O 0.92574 0.90800 0.19747 1.00000
  O8 O 0.07426 0.09200 0.80253 1.00000
  O9 O 0.85488 0.62320 0.67929 1.00000
  O10 O 0.14512 0.37680 0.32071 1.00000
  O11 O 0.61999 0.85283 0.18088 1.00000
  O12 O 0.38001 0.14717 0.81912 1.00000
  O13 O 0.76268 0.65747 0.40793 1.00000
  O14 O 0.23732 0.34253 0.59207 1.00000
  O15 O 0.28781 0.85776 0.10902 1.00000
  O16 O 0.71219 0.14224 0.89098 1.00000
  O17 O 0.03396 0.60503 0.87505 1.00000
  O18 O 0.96604 0.39497 0.12495 1.00000
  O19 O 0.85641 0.28941 0.61209 1.00000
  O20 O 0.14359 0.71059 0.38791 1.00000

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