K3In(PO4)2

Alexandria ALEX

Alex-ID: agm005283144 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K3In(PO4)2

Alex-ID

agm005283144

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

902.55

Å³

晶胞参数 a

9.8128

晶胞参数 b

9.8003

晶胞参数 c

9.9261

α 角

89.70

β 角

89.17

γ 角

71.01

组成

元素组成（原子分数）

组成信息

化学式

K3In(PO4)2

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-2.5760

eV/atom

校正后总能量

-370.5028

原始总能量

-348.0296

电子结构

间接带隙

3.4677

直接带隙

3.5186

费米能级态密度

0.0000

总磁矩

0.1814

μB

其他信息

原型 ID

AB2C3D8_65_spg1

分解产物

K3In(PO4)2

计算时间

2023-05-05 03:07:22.255548

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: agm005283144).

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 agm005283144
data_agm005283144
_cell_length_a     9.81279
_cell_length_b     9.80030
_cell_length_c     9.92605
_cell_angle_alpha  89.70148
_cell_angle_beta   89.16604
_cell_angle_gamma  71.01491
_cell_volume       902.55015
_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 0.60952 0.38408 0.74063 1.00000
  K2 K 0.39863 0.60248 0.25191 1.00000
  K3 K 0.12020 0.87750 0.73420 1.00000
  K4 K 0.85793 0.12282 0.27791 1.00000
  K5 K 0.35935 0.14860 0.71231 1.00000
  K6 K 0.88094 0.59664 0.81953 1.00000
  K7 K 0.61757 0.86345 0.28636 1.00000
  K8 K 0.12898 0.38299 0.18743 1.00000
  K9 K 0.72285 0.90549 0.61415 1.00000
  K10 K 0.19367 0.99435 0.40260 1.00000
  K11 K 0.02589 0.81118 0.09401 1.00000
  K12 K 0.97153 0.18133 0.90529 1.00000
  In1 In 0.23705 0.51370 0.57834 1.00000
  In2 In 0.48150 0.76283 0.91929 1.00000
  In3 In 0.76998 0.49268 0.41933 1.00000
  In4 In 0.51632 0.23175 0.07955 1.00000
  P1 P 0.00382 0.30286 0.56843 1.00000
  P2 P 0.70341 0.98797 0.93353 1.00000
  P3 P 0.00151 0.70321 0.43176 1.00000
  P4 P 0.29435 0.00735 0.06505 1.00000
  P5 P 0.46160 0.73724 0.57822 1.00000
  P6 P 0.26947 0.53906 0.92184 1.00000
  P7 P 0.54124 0.26604 0.42013 1.00000
  P8 P 0.73272 0.45787 0.07757 1.00000
  O1 O 0.13070 0.35583 0.60928 1.00000
  O2 O 0.65456 0.85695 0.89283 1.00000
  O3 O 0.86245 0.66636 0.39631 1.00000
  O4 O 0.34442 0.13804 0.10135 1.00000
  O5 O 0.42214 0.90124 0.56312 1.00000
  O6 O 0.11065 0.56853 0.95667 1.00000
  O7 O 0.60288 0.10220 0.43718 1.00000
  O8 O 0.89218 0.42196 0.04092 1.00000
  O9 O 0.03461 0.14950 0.62398 1.00000
  O10 O 0.85696 0.95932 0.87678 1.00000
  O11 O 0.98651 0.85285 0.37382 1.00000
  O12 O 0.14082 0.03532 0.12231 1.00000
  O13 O 0.53371 0.68402 0.71637 1.00000
  O14 O 0.31425 0.46891 0.78027 1.00000
  O15 O 0.46395 0.30873 0.28234 1.00000
  O16 O 0.69334 0.53571 0.21658 1.00000
  O17 O 0.32214 0.69503 0.55934 1.00000
  O18 O 0.29702 0.68797 0.92940 1.00000
  O19 O 0.66879 0.32700 0.43128 1.00000
  O20 O 0.69993 0.31125 0.07789 1.00000
  O21 O 0.57184 0.66112 0.46500 1.00000
  O22 O 0.36598 0.43588 0.02849 1.00000
  O23 O 0.42936 0.33651 0.53388 1.00000
  O24 O 0.63688 0.55917 0.96921 1.00000
  O25 O 0.85727 0.41280 0.62366 1.00000
  O26 O 0.59367 0.13227 0.87633 1.00000
  O27 O 0.14129 0.58446 0.37571 1.00000
  O28 O 0.40363 0.86272 0.12301 1.00000
  O29 O 0.98297 0.30941 0.41004 1.00000
  O30 O 0.69590 0.01137 0.09070 1.00000
  O31 O 0.02002 0.69631 0.58994 1.00000
  O32 O 0.30155 0.98200 0.90785 1.00000

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