KTiSn(PO4)3

Alexandria ALEX

Alex-ID: agm010938952 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KTiSn(PO4)3

Alex-ID

agm010938952

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

498.32

Å³

晶胞参数 a

9.3135

晶胞参数 b

9.3135

晶胞参数 c

9.3135

α 角

54.52

β 角

54.52

γ 角

54.52

组成

元素组成（原子分数）

组成信息

化学式

KTiSn(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

0.0024

eV/atom

形成能

-2.7914

eV/atom

校正后总能量

-277.9476

原始总能量

-261.0926

电子结构

间接带隙

2.7072

直接带隙

2.7072

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

KSn2(PO4)3 KTi2(PO4)3

计算时间

2024-09-30 21:10:34.287089

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: agm010938952).

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 agm010938952
data_agm010938952
_cell_length_a     9.31349
_cell_length_b     9.31349
_cell_length_c     9.31349
_cell_angle_alpha  54.52348
_cell_angle_beta   54.52348
_cell_angle_gamma  54.52348
_cell_volume       498.31632
_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 0.50051 0.50051 0.50051 1.00000
  K2 K 0.00051 0.00051 0.00051 1.00000
  Ti1 Ti 0.64986 0.64986 0.64986 1.00000
  Ti2 Ti 0.14986 0.14986 0.14986 1.00000
  Sn1 Sn 0.34808 0.34808 0.34808 1.00000
  Sn2 Sn 0.84808 0.84808 0.84808 1.00000
  P1 P 0.46207 0.03410 0.75250 1.00000
  P2 P 0.03410 0.75250 0.46207 1.00000
  P3 P 0.75250 0.46207 0.03410 1.00000
  P4 P 0.96207 0.25250 0.53410 1.00000
  P5 P 0.25250 0.53410 0.96207 1.00000
  P6 P 0.53410 0.96207 0.25250 1.00000
  O1 O 0.55469 0.80063 0.44200 1.00000
  O2 O 0.80063 0.44200 0.55469 1.00000
  O3 O 0.44200 0.55469 0.80063 1.00000
  O4 O 0.05469 0.94200 0.30063 1.00000
  O5 O 0.94200 0.30063 0.05469 1.00000
  O6 O 0.30063 0.05469 0.94200 1.00000
  O7 O 0.40827 0.21545 0.58695 1.00000
  O8 O 0.21545 0.58695 0.40827 1.00000
  O9 O 0.58695 0.40827 0.21545 1.00000
  O10 O 0.90827 0.08695 0.71545 1.00000
  O11 O 0.08695 0.71545 0.90827 1.00000
  O12 O 0.71545 0.90827 0.08695 1.00000
  O13 O 0.49085 0.85761 0.74433 1.00000
  O14 O 0.85761 0.74433 0.49085 1.00000
  O15 O 0.74433 0.49085 0.85761 1.00000
  O16 O 0.99085 0.24433 0.35761 1.00000
  O17 O 0.24433 0.35761 0.99085 1.00000
  O18 O 0.35761 0.99085 0.24433 1.00000
  O19 O 0.52505 0.14284 0.23414 1.00000
  O20 O 0.14284 0.23414 0.52505 1.00000
  O21 O 0.23414 0.52505 0.14284 1.00000
  O22 O 0.02505 0.73414 0.64284 1.00000
  O23 O 0.73414 0.64284 0.02505 1.00000
  O24 O 0.64284 0.02505 0.73414 1.00000

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