KScTi(PO4)3

Alexandria ALEX

Alex-ID: agm010936045 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KScTi(PO4)3

Alex-ID

agm010936045

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

513.10

Å³

晶胞参数 a

9.3491

晶胞参数 b

9.3491

晶胞参数 c

9.3491

α 角

55.18

β 角

55.18

γ 角

55.18

组成

元素组成（原子分数）

组成信息

化学式

KScTi(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0464

eV/atom

形成能

-2.9924

eV/atom

校正后总能量

-289.8390

原始总能量

-272.9840

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.4573

总磁矩

2.0238

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

ScPO4 TiP2O7 KTi2(PO4)3 KO12 KScP2O7

计算时间

2024-09-30 21:11:30.703637

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: agm010936045).

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 agm010936045
data_agm010936045
_cell_length_a     9.34909
_cell_length_b     9.34909
_cell_length_c     9.34909
_cell_angle_alpha  55.18249
_cell_angle_beta   55.18249
_cell_angle_gamma  55.18249
_cell_volume       513.10209
_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 0.50093 0.50093 0.50093 1.00000
  K2 K 0.00093 0.00093 0.00093 1.00000
  Sc1 Sc 0.64811 0.64811 0.64811 1.00000
  Sc2 Sc 0.14811 0.14811 0.14811 1.00000
  Ti1 Ti 0.34945 0.34945 0.34945 1.00000
  Ti2 Ti 0.84945 0.84945 0.84945 1.00000
  P1 P 0.53990 0.23892 0.97125 1.00000
  P2 P 0.97125 0.53990 0.23892 1.00000
  P3 P 0.23892 0.97125 0.53990 1.00000
  P4 P 0.03990 0.47125 0.73892 1.00000
  P5 P 0.73892 0.03990 0.47125 1.00000
  P6 P 0.47125 0.73892 0.03990 1.00000
  O1 O 0.45202 0.55203 0.20364 1.00000
  O2 O 0.20364 0.45202 0.55203 1.00000
  O3 O 0.55203 0.20364 0.45202 1.00000
  O4 O 0.95202 0.70364 0.05203 1.00000
  O5 O 0.05203 0.95202 0.70364 1.00000
  O6 O 0.70364 0.05203 0.95202 1.00000
  O7 O 0.59075 0.40317 0.79495 1.00000
  O8 O 0.79495 0.59075 0.40317 1.00000
  O9 O 0.40317 0.79495 0.59075 1.00000
  O10 O 0.09075 0.29495 0.90317 1.00000
  O11 O 0.90317 0.09075 0.29495 1.00000
  O12 O 0.29495 0.90317 0.09075 1.00000
  O13 O 0.50908 0.25266 0.14655 1.00000
  O14 O 0.14655 0.50908 0.25266 1.00000
  O15 O 0.25266 0.14655 0.50908 1.00000
  O16 O 0.00908 0.64655 0.75266 1.00000
  O17 O 0.75266 0.00908 0.64655 1.00000
  O18 O 0.64655 0.75266 0.00908 1.00000
  O19 O 0.48919 0.74189 0.86560 1.00000
  O20 O 0.86560 0.48919 0.74189 1.00000
  O21 O 0.74189 0.86560 0.48919 1.00000
  O22 O 0.98919 0.36560 0.24189 1.00000
  O23 O 0.24189 0.98919 0.36560 1.00000
  O24 O 0.36560 0.24189 0.98919 1.00000

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