Ti3AlP6(PbO12)2

Alexandria ALEX

Alex-ID: agm010989574 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ti3AlP6(PbO12)2

Alex-ID

agm010989574

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

481.62

Å³

晶胞参数 a

9.0546

晶胞参数 b

9.0546

晶胞参数 c

9.0546

α 角

56.43

β 角

56.43

γ 角

56.43

组成

元素组成（原子分数）

组成信息

化学式

Ti3AlP6(PbO12)2

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

2.00 · 5.6%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-2.8938

eV/atom

校正后总能量

-290.4809

原始总能量

-273.6259

电子结构

间接带隙

0.0507

直接带隙

0.0727

费米能级态密度

6.6124

总磁矩

1.0614

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

Ti4P6PbO24 TiP2PbO8 AlPO4 Pb

计算时间

2024-07-25 21:17:10.172007

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: agm010989574).

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 agm010989574
data_agm010989574
_cell_length_a     9.05458
_cell_length_b     9.05458
_cell_length_c     9.05458
_cell_angle_alpha  56.43224
_cell_angle_beta   56.43224
_cell_angle_gamma  56.43224
_cell_volume       481.61638
_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
  Ti1 Ti 0.14861 0.14861 0.14861 1.00000
  Ti2 Ti 0.34984 0.34984 0.34984 1.00000
  Ti3 Ti 0.64940 0.64940 0.64940 1.00000
  Al1 Al 0.85005 0.85005 0.85005 1.00000
  P1 P 0.54220 0.24214 0.96314 1.00000
  P2 P 0.96314 0.54220 0.24214 1.00000
  P3 P 0.24214 0.96314 0.54220 1.00000
  P4 P 0.75060 0.03435 0.47147 1.00000
  P5 P 0.03435 0.47147 0.75060 1.00000
  P6 P 0.47147 0.75060 0.03435 1.00000
  Pb1 Pb 0.99712 0.99712 0.99712 1.00000
  Pb2 Pb 0.49816 0.49816 0.49816 1.00000
  O1 O 0.26476 0.13514 0.51476 1.00000
  O2 O 0.51476 0.26476 0.13514 1.00000
  O3 O 0.92625 0.06229 0.28797 1.00000
  O4 O 0.13514 0.51476 0.26476 1.00000
  O5 O 0.77118 0.00691 0.64178 1.00000
  O6 O 0.57310 0.21508 0.44048 1.00000
  O7 O 0.06229 0.28797 0.92625 1.00000
  O8 O 0.21508 0.44048 0.57310 1.00000
  O9 O 0.36763 0.22591 0.98947 1.00000
  O10 O 0.44048 0.57310 0.21508 1.00000
  O11 O 0.71931 0.06336 0.93716 1.00000
  O12 O 0.98947 0.36763 0.22591 1.00000
  O13 O 0.00691 0.64178 0.77118 1.00000
  O14 O 0.28797 0.92625 0.06229 1.00000
  O15 O 0.57238 0.41945 0.78347 1.00000
  O16 O 0.64178 0.77118 0.00691 1.00000
  O17 O 0.78347 0.57238 0.41945 1.00000
  O18 O 0.93716 0.71931 0.06336 1.00000
  O19 O 0.41945 0.78347 0.57238 1.00000
  O20 O 0.22591 0.98947 0.36763 1.00000
  O21 O 0.86635 0.49299 0.72568 1.00000
  O22 O 0.06336 0.93716 0.71931 1.00000
  O23 O 0.49299 0.72568 0.86635 1.00000
  O24 O 0.72568 0.86635 0.49299 1.00000

获取直接链接