K3Al2(PO4)3

Alexandria ALEX

Alex-ID: agm011237269 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

K3Al2(PO4)3

Alex-ID

agm011237269

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

657.81

Å³

晶胞参数 a

9.5627

晶胞参数 b

9.5627

晶胞参数 c

8.9938

α 角

90.00

β 角

90.00

γ 角

126.89

组成

元素组成（原子分数）

组成信息

化学式

K3Al2(PO4)3

6.00 · 15.0%

4.00 · 10.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-2.9369

eV/atom

校正后总能量

-290.5273

原始总能量

-273.6723

电子结构

间接带隙

4.3708

直接带隙

4.3870

费米能级态密度

0.0000

总磁矩

0.1729

μB

其他信息

原型 ID

A2B3C3D12_32_spg36

分解产物

K3Al2(PO4)3

计算时间

2024-12-28 09:14:50

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: agm011237269).

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 agm011237269
data_agm011237269
_cell_length_a     9.56270
_cell_length_b     9.56270
_cell_length_c     8.99379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.88615
_cell_volume       657.81100
_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 0.36816 0.36816 0.64416 1.00000
  K2 K 0.63184 0.63184 0.14416 1.00000
  K3 K 0.17275 0.94407 0.97402 1.00000
  K4 K 0.82725 0.05593 0.47402 1.00000
  K5 K 0.05593 0.82725 0.47402 1.00000
  K6 K 0.94407 0.17275 0.97402 1.00000
  Al1 Al 0.48336 0.81921 0.82052 1.00000
  Al2 Al 0.51664 0.18079 0.32052 1.00000
  Al3 Al 0.18079 0.51664 0.32052 1.00000
  Al4 Al 0.81921 0.48336 0.82052 1.00000
  P1 P 0.77672 0.77672 0.76851 1.00000
  P2 P 0.22328 0.22328 0.26851 1.00000
  P3 P 0.53065 0.12228 0.65387 1.00000
  P4 P 0.46935 0.87772 0.15387 1.00000
  P5 P 0.87772 0.46935 0.15387 1.00000
  P6 P 0.12228 0.53065 0.65387 1.00000
  O1 O 0.71552 0.71552 0.60932 1.00000
  O2 O 0.28448 0.28448 0.10932 1.00000
  O3 O 0.95354 0.95354 0.78507 1.00000
  O4 O 0.04646 0.04646 0.28507 1.00000
  O5 O 0.63362 0.77662 0.86063 1.00000
  O6 O 0.36638 0.22338 0.36063 1.00000
  O7 O 0.22338 0.36638 0.36063 1.00000
  O8 O 0.77662 0.63362 0.86063 1.00000
  O9 O 0.33833 0.03443 0.67397 1.00000
  O10 O 0.66167 0.96557 0.17397 1.00000
  O11 O 0.96557 0.66167 0.17397 1.00000
  O12 O 0.03443 0.33833 0.67397 1.00000
  O13 O 0.63877 0.30709 0.72680 1.00000
  O14 O 0.36123 0.69291 0.22680 1.00000
  O15 O 0.69291 0.36123 0.22680 1.00000
  O16 O 0.30709 0.63877 0.72680 1.00000
  O17 O 0.40862 0.84838 0.98771 1.00000
  O18 O 0.59138 0.15162 0.48771 1.00000
  O19 O 0.15162 0.59138 0.48771 1.00000
  O20 O 0.84838 0.40862 0.98771 1.00000
  O21 O 0.59350 0.01692 0.71999 1.00000
  O22 O 0.40650 0.98308 0.21999 1.00000
  O23 O 0.98308 0.40650 0.21999 1.00000
  O24 O 0.01692 0.59350 0.71999 1.00000

获取直接链接