K4AlFe(PO4)3

Alexandria ALEX

Alex-ID: agm010534992 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

K4AlFe(PO4)3

Alex-ID

agm010534992

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

547.30

Å³

晶胞参数 a

9.1290

晶胞参数 b

9.1290

晶胞参数 c

9.1290

α 角

60.77

β 角

60.77

γ 角

60.77

组成

元素组成（原子分数）

组成信息

化学式

K4AlFe(PO4)3

8.00 · 19.0%

2.00 · 4.8%

6.00 · 14.3%

24.00 · 57.1%

能量与稳定性

凸包上方能量

0.1036

eV/atom

形成能

-2.6199

eV/atom

校正后总能量

-294.7240

原始总能量

-272.4030

电子结构

间接带隙

3.5826

直接带隙

3.5826

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC3D4E12_2_spg161

分解产物

KFePO4 K4P2O7 K3Al2(PO4)3 KAl11O17

计算时间

2024-06-24 11:35:50.662714

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: agm010534992).

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 agm010534992
data_agm010534992
_cell_length_a     9.12904
_cell_length_b     9.12904
_cell_length_c     9.12904
_cell_angle_alpha  60.76876
_cell_angle_beta   60.76876
_cell_angle_gamma  60.76876
_cell_volume       547.30231
_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 0.11040 0.41090 0.74122 1.00000
  K2 K 0.74122 0.11040 0.41090 1.00000
  K3 K 0.41090 0.74122 0.11040 1.00000
  K4 K 0.61040 0.24122 0.91090 1.00000
  K5 K 0.91090 0.61040 0.24122 1.00000
  K6 K 0.24122 0.91090 0.61040 1.00000
  K7 K 0.49485 0.49485 0.49485 1.00000
  K8 K 0.99485 0.99485 0.99485 1.00000
  Al1 Al 0.65255 0.65255 0.65255 1.00000
  Al2 Al 0.15255 0.15255 0.15255 1.00000
  Fe1 Fe 0.34277 0.34277 0.34277 1.00000
  Fe2 Fe 0.84277 0.84277 0.84277 1.00000
  P1 P 0.44757 0.03579 0.76328 1.00000
  P2 P 0.76328 0.44757 0.03579 1.00000
  P3 P 0.03579 0.76328 0.44757 1.00000
  P4 P 0.94757 0.26328 0.53579 1.00000
  P5 P 0.53579 0.94757 0.26328 1.00000
  P6 P 0.26328 0.53579 0.94757 1.00000
  O1 O 0.28615 0.52117 0.11052 1.00000
  O2 O 0.11052 0.28615 0.52117 1.00000
  O3 O 0.52117 0.11052 0.28615 1.00000
  O4 O 0.78615 0.61052 0.02117 1.00000
  O5 O 0.02117 0.78615 0.61052 1.00000
  O6 O 0.61052 0.02117 0.78615 1.00000
  O7 O 0.74035 0.48946 0.85596 1.00000
  O8 O 0.85596 0.74035 0.48946 1.00000
  O9 O 0.48946 0.85596 0.74035 1.00000
  O10 O 0.24035 0.35596 0.98946 1.00000
  O11 O 0.98946 0.24035 0.35596 1.00000
  O12 O 0.35596 0.98946 0.24035 1.00000
  O13 O 0.60023 0.40986 0.19776 1.00000
  O14 O 0.19776 0.60023 0.40986 1.00000
  O15 O 0.40986 0.19776 0.60023 1.00000
  O16 O 0.10023 0.69776 0.90986 1.00000
  O17 O 0.90986 0.10023 0.69776 1.00000
  O18 O 0.69776 0.90986 0.10023 1.00000
  O19 O 0.43220 0.56350 0.77824 1.00000
  O20 O 0.77824 0.43220 0.56350 1.00000
  O21 O 0.56350 0.77824 0.43220 1.00000
  O22 O 0.93220 0.27824 0.06350 1.00000
  O23 O 0.06350 0.93220 0.27824 1.00000
  O24 O 0.27824 0.06350 0.93220 1.00000

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