KTiP3HO10

Alexandria ALEX

Alex-ID: agm006334367 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KTiP3HO10

Alex-ID

agm006334367

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

461.05

Å³

晶胞参数 a

7.4392

晶胞参数 b

7.4392

晶胞参数 c

9.6035

α 角

71.90

β 角

108.10

γ 角

110.42

组成

元素组成（原子分数）

组成信息

化学式

KTiP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-2.6894

eV/atom

校正后总能量

-242.1576

原始总能量

-228.1118

电子结构

间接带隙

0.2739

直接带隙

0.2972

费米能级态密度

4.2493

总磁矩

2.0001

μB

其他信息

原型 ID

ABCD3E10_3_spg15

分解产物

KTi2(PO4)3 KP2H5O8 TiP2O7 KPO3 P

计算时间

2025-03-05 04:33:23

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: agm006334367).

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 agm006334367
data_agm006334367
_cell_length_a     7.43922
_cell_length_b     7.43922
_cell_length_c     9.60347
_cell_angle_alpha  71.89940
_cell_angle_beta   108.10060
_cell_angle_gamma  110.42353
_cell_volume       461.05126
_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 0.05005 0.05005 0.75000 1.00000
  K2 K 0.94995 0.94995 0.25000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  P1 P 0.62008 0.62008 0.75000 1.00000
  P2 P 0.37992 0.37992 0.25000 1.00000
  P3 P 0.21467 0.63627 0.70245 1.00000
  P4 P 0.63627 0.21467 0.79755 1.00000
  P5 P 0.78533 0.36373 0.29755 1.00000
  P6 P 0.36373 0.78533 0.20245 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  O1 O 0.58981 0.42324 0.70104 1.00000
  O2 O 0.42324 0.58981 0.79896 1.00000
  O3 O 0.41019 0.57676 0.29896 1.00000
  O4 O 0.57676 0.41019 0.20104 1.00000
  O5 O 0.10219 0.46410 0.62436 1.00000
  O6 O 0.46410 0.10219 0.87564 1.00000
  O7 O 0.89781 0.53590 0.37564 1.00000
  O8 O 0.53590 0.89781 0.12436 1.00000
  O9 O 0.12107 0.63644 0.82289 1.00000
  O10 O 0.63644 0.12107 0.67711 1.00000
  O11 O 0.87893 0.36356 0.17711 1.00000
  O12 O 0.36356 0.87893 0.32289 1.00000
  O13 O 0.78469 0.64520 0.88833 1.00000
  O14 O 0.64520 0.78469 0.61167 1.00000
  O15 O 0.21531 0.35480 0.11167 1.00000
  O16 O 0.35480 0.21531 0.38833 1.00000
  O17 O 0.83763 0.25628 0.90570 1.00000
  O18 O 0.25628 0.83763 0.59430 1.00000
  O19 O 0.16237 0.74372 0.09430 1.00000
  O20 O 0.74372 0.16237 0.40570 1.00000

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