K2Ti(PO4)2

Alexandria ALEX

Alex-ID: agm019863752 · 空间群: P4bm (#100)

Alexandria Database API

基础信息

化学式

K2Ti(PO4)2

Alex-ID

agm019863752

元素数

位点数

空间群

P4bm (#100)

晶系

tetragonal

体积

395.11

Å³

晶胞参数 a

8.4556

晶胞参数 b

8.4556

晶胞参数 c

5.5263

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Ti(PO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0133

eV/atom

形成能

-2.9033

eV/atom

校正后总能量

-196.6539

原始总能量

-185.4172

电子结构

间接带隙

3.6502

直接带隙

3.7169

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D8_48_spg100

分解产物

K2Ti(PO4)2

计算时间

2025-01-03 06:28:31

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: agm019863752).

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 agm019863752
data_agm019863752
_cell_length_a     8.45557
_cell_length_b     8.45557
_cell_length_c     5.52632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.11364
_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 0.32646 0.17354 0.48710 1.00000
  K2 K 0.82646 0.32646 0.48710 1.00000
  K3 K 0.67354 0.82646 0.48710 1.00000
  K4 K 0.17354 0.67354 0.48710 1.00000
  Ti1 Ti 0.50000 0.50000 0.96038 1.00000
  Ti2 Ti 0.00000 0.00000 0.96038 1.00000
  P1 P 0.37308 0.87308 0.98060 1.00000
  P2 P 0.12692 0.37308 0.98060 1.00000
  P3 P 0.87308 0.62692 0.98060 1.00000
  P4 P 0.62692 0.12692 0.98060 1.00000
  O1 O 0.00000 0.50000 0.86777 1.00000
  O2 O 0.50000 0.00000 0.86777 1.00000
  O3 O 0.07518 0.21619 0.85984 1.00000
  O4 O 0.92482 0.78381 0.85984 1.00000
  O5 O 0.21619 0.92482 0.85984 1.00000
  O6 O 0.78381 0.07518 0.85984 1.00000
  O7 O 0.28381 0.42482 0.85984 1.00000
  O8 O 0.57518 0.28381 0.85984 1.00000
  O9 O 0.42482 0.71619 0.85984 1.00000
  O10 O 0.71619 0.57518 0.85984 1.00000
  O11 O 0.50000 0.50000 0.26088 1.00000
  O12 O 0.00000 0.00000 0.26088 1.00000
  O13 O 0.62443 0.12443 0.25145 1.00000
  O14 O 0.87557 0.62443 0.25145 1.00000
  O15 O 0.12443 0.37557 0.25145 1.00000
  O16 O 0.37557 0.87557 0.25145 1.00000

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