KFeGe(PO4)3

Alexandria ALEX

Alex-ID: agm010947573 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KFeGe(PO4)3

Alex-ID

agm010947573

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

465.10

Å³

晶胞参数 a

9.1292

晶胞参数 b

9.1292

晶胞参数 c

9.1292

α 角

54.19

β 角

54.19

γ 角

54.19

组成

元素组成（原子分数）

组成信息

化学式

KFeGe(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0592

eV/atom

形成能

-2.3980

eV/atom

校正后总能量

-266.1492

原始总能量

-243.8282

电子结构

间接带隙

0.0045

直接带隙

0.0389

费米能级态密度

18.3766

总磁矩

7.7872

μB

其他信息

原型 ID

ABCD3E12_11_spg161

分解产物

FePO6 KFeP2O7 GeO2 Ge5P6O25 KO12

计算时间

2025-03-12 04:00:19

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: agm010947573).

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 agm010947573
data_agm010947573
_cell_length_a     9.12924
_cell_length_b     9.12924
_cell_length_c     9.12924
_cell_angle_alpha  54.19402
_cell_angle_beta   54.19402
_cell_angle_gamma  54.19402
_cell_volume       465.09919
_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 0.49695 0.49695 0.49695 1.00000
  K2 K 0.99695 0.99695 0.99695 1.00000
  Fe1 Fe 0.34792 0.34792 0.34792 1.00000
  Fe2 Fe 0.84792 0.84792 0.84792 1.00000
  Ge1 Ge 0.65043 0.65043 0.65043 1.00000
  Ge2 Ge 0.15043 0.15043 0.15043 1.00000
  P1 P 0.95950 0.26190 0.52324 1.00000
  P2 P 0.26190 0.52324 0.95950 1.00000
  P3 P 0.52324 0.95950 0.26190 1.00000
  P4 P 0.76190 0.45950 0.02324 1.00000
  P5 P 0.45950 0.02324 0.76190 1.00000
  P6 P 0.02324 0.76190 0.45950 1.00000
  O1 O 0.20723 0.59310 0.40158 1.00000
  O2 O 0.59310 0.40158 0.20723 1.00000
  O3 O 0.40158 0.20723 0.59310 1.00000
  O4 O 0.09310 0.70723 0.90158 1.00000
  O5 O 0.70723 0.90158 0.09310 1.00000
  O6 O 0.90158 0.09310 0.70723 1.00000
  O7 O 0.79883 0.46124 0.53480 1.00000
  O8 O 0.46124 0.53480 0.79883 1.00000
  O9 O 0.53480 0.79883 0.46124 1.00000
  O10 O 0.96124 0.29883 0.03480 1.00000
  O11 O 0.29883 0.03480 0.96124 1.00000
  O12 O 0.03480 0.96124 0.29883 1.00000
  O13 O 0.14715 0.23416 0.51433 1.00000
  O14 O 0.23416 0.51433 0.14715 1.00000
  O15 O 0.51433 0.14715 0.23416 1.00000
  O16 O 0.73416 0.64715 0.01433 1.00000
  O17 O 0.64715 0.01433 0.73416 1.00000
  O18 O 0.01433 0.73416 0.64715 1.00000
  O19 O 0.84039 0.76531 0.47811 1.00000
  O20 O 0.76531 0.47811 0.84039 1.00000
  O21 O 0.47811 0.84039 0.76531 1.00000
  O22 O 0.26532 0.34039 0.97811 1.00000
  O23 O 0.34039 0.97811 0.26532 1.00000
  O24 O 0.97811 0.26532 0.34039 1.00000

获取直接链接