ScTi3P6(PbO12)2

Alexandria ALEX

Alex-ID: agm010964451 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

ScTi3P6(PbO12)2

Alex-ID

agm010964451

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

500.04

Å³

晶胞参数 a

9.1547

晶胞参数 b

9.1547

晶胞参数 c

9.1547

α 角

56.61

β 角

56.61

γ 角

56.61

组成

元素组成（原子分数）

组成信息

化学式

ScTi3P6(PbO12)2

1.00 · 2.8%

3.00 · 8.3%

6.00 · 16.7%

2.00 · 5.6%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-2.9429

eV/atom

校正后总能量

-294.8334

原始总能量

-277.9784

电子结构

间接带隙

0.0383

直接带隙

0.0485

费米能级态密度

7.0017

总磁矩

1.0570

μB

其他信息

原型 ID

AB2C3D6E24_15_spg146

分解产物

Ti4P6PbO24 TiP2PbO8 ScPO4 Pb

计算时间

2024-10-31 12:13:51.642232

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: agm010964451).

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 agm010964451
data_agm010964451
_cell_length_a     9.15474
_cell_length_b     9.15474
_cell_length_c     9.15474
_cell_angle_alpha  56.60976
_cell_angle_beta   56.60976
_cell_angle_gamma  56.60976
_cell_volume       500.03821
_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
  Sc1 Sc 0.14917 0.14917 0.14917 1.00000
  Ti1 Ti 0.64931 0.64931 0.64931 1.00000
  Ti2 Ti 0.85023 0.85023 0.85023 1.00000
  Ti3 Ti 0.34929 0.34929 0.34929 1.00000
  P1 P 0.25119 0.54063 0.95956 1.00000
  P2 P 0.95956 0.25119 0.54063 1.00000
  P3 P 0.54063 0.95956 0.25119 1.00000
  P4 P 0.46683 0.03776 0.74386 1.00000
  P5 P 0.03776 0.74386 0.46683 1.00000
  P6 P 0.74386 0.46683 0.03776 1.00000
  Pb1 Pb 0.99934 0.99934 0.99934 1.00000
  Pb2 Pb 0.49860 0.49860 0.49860 1.00000
  O1 O 0.12919 0.27996 0.50780 1.00000
  O2 O 0.50780 0.12919 0.27996 1.00000
  O3 O 0.27996 0.50780 0.12919 1.00000
  O4 O 0.06909 0.71426 0.94457 1.00000
  O5 O 0.23987 0.37088 0.97740 1.00000
  O6 O 0.41718 0.58632 0.77700 1.00000
  O7 O 0.94457 0.06909 0.71426 1.00000
  O8 O 0.77700 0.41718 0.58632 1.00000
  O9 O 0.63380 0.00920 0.77249 1.00000
  O10 O 0.58632 0.77700 0.41718 1.00000
  O11 O 0.28841 0.05526 0.91861 1.00000
  O12 O 0.00920 0.77249 0.63380 1.00000
  O13 O 0.97740 0.23987 0.37088 1.00000
  O14 O 0.71426 0.94457 0.06909 1.00000
  O15 O 0.43842 0.22014 0.57175 1.00000
  O16 O 0.37088 0.97740 0.23987 1.00000
  O17 O 0.22014 0.57175 0.43842 1.00000
  O18 O 0.05526 0.91861 0.28841 1.00000
  O19 O 0.57175 0.43842 0.22014 1.00000
  O20 O 0.77249 0.63380 0.00920 1.00000
  O21 O 0.91861 0.28841 0.05526 1.00000
  O22 O 0.70516 0.50346 0.87429 1.00000
  O23 O 0.50346 0.87429 0.70516 1.00000
  O24 O 0.87429 0.70516 0.50346 1.00000

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