K2TiMn3(PO4)6

Alexandria ALEX

Alex-ID: agm010975944 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

K2TiMn3(PO4)6

Alex-ID

agm010975944

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

455.15

Å³

晶胞参数 a

9.0740

晶胞参数 b

9.0740

晶胞参数 c

9.0740

α 角

54.07

β 角

54.07

γ 角

54.07

组成

元素组成（原子分数）

组成信息

化学式

K2TiMn3(PO4)6

2.00 · 5.6%

1.00 · 2.8%

3.00 · 8.3%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0253

eV/atom

形成能

-2.5468

eV/atom

校正后总能量

-280.7487

原始总能量

-258.8511

电子结构

间接带隙

0.8249

直接带隙

0.8655

费米能级态密度

-0.3200

总磁矩

8.8104

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

KMnP2O7 MnPO4 KTi2(PO4)3 TiP2O7 KO12

计算时间

2024-06-24 11:30:46.579628

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: agm010975944).

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 agm010975944
data_agm010975944
_cell_length_a     9.07397
_cell_length_b     9.07397
_cell_length_c     9.07397
_cell_angle_alpha  54.07061
_cell_angle_beta   54.07061
_cell_angle_gamma  54.07061
_cell_volume       455.14855
_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 0.99941 0.99941 0.99941 1.00000
  K2 K 0.50044 0.50044 0.50044 1.00000
  Ti1 Ti 0.85299 0.85299 0.85299 1.00000
  Mn1 Mn 0.65389 0.65389 0.65389 1.00000
  Mn2 Mn 0.34720 0.34720 0.34720 1.00000
  Mn3 Mn 0.14816 0.14816 0.14816 1.00000
  P1 P 0.52626 0.96909 0.25885 1.00000
  P2 P 0.74734 0.46485 0.03422 1.00000
  P3 P 0.03422 0.74734 0.46485 1.00000
  P4 P 0.96909 0.25885 0.52626 1.00000
  P5 P 0.25885 0.52626 0.96909 1.00000
  P6 P 0.46485 0.03422 0.74734 1.00000
  O1 O 0.35649 0.98275 0.24386 1.00000
  O2 O 0.71852 0.89795 0.09860 1.00000
  O3 O 0.11273 0.89973 0.26696 1.00000
  O4 O 0.21588 0.51818 0.16653 1.00000
  O5 O 0.52072 0.81794 0.46651 1.00000
  O6 O 0.53765 0.47567 0.18427 1.00000
  O7 O 0.83572 0.78699 0.47733 1.00000
  O8 O 0.63140 0.00987 0.77476 1.00000
  O9 O 0.00987 0.77476 0.63140 1.00000
  O10 O 0.89973 0.26696 0.11273 1.00000
  O11 O 0.47733 0.83572 0.78699 1.00000
  O12 O 0.18427 0.53765 0.47567 1.00000
  O13 O 0.81794 0.46651 0.52072 1.00000
  O14 O 0.51818 0.16653 0.21588 1.00000
  O15 O 0.09860 0.71852 0.89795 1.00000
  O16 O 0.98275 0.24386 0.35649 1.00000
  O17 O 0.16653 0.21588 0.51818 1.00000
  O18 O 0.46651 0.52072 0.81794 1.00000
  O19 O 0.47567 0.18427 0.53765 1.00000
  O20 O 0.78699 0.47733 0.83572 1.00000
  O21 O 0.77476 0.63140 0.00987 1.00000
  O22 O 0.24386 0.35649 0.98275 1.00000
  O23 O 0.89795 0.09860 0.71852 1.00000
  O24 O 0.26696 0.11273 0.89973 1.00000

获取直接链接