AlV3Sn2(PO4)6

Alexandria ALEX

Alex-ID: agm010969745 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

AlV3Sn2(PO4)6

Alex-ID

agm010969745

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

474.11

Å³

晶胞参数 a

8.9968

晶胞参数 b

8.9968

晶胞参数 c

8.9968

α 角

56.57

β 角

56.57

γ 角

56.57

组成

元素组成（原子分数）

组成信息

化学式

AlV3Sn2(PO4)6

1.00 · 2.8%

3.00 · 8.3%

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0477

eV/atom

形成能

-2.6196

eV/atom

校正后总能量

-284.8685

原始总能量

-262.9675

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3215

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

SnP2O7 VPO4 Sn3(PO4)2 AlPO4 SnO2

计算时间

2025-04-01 04:52:23

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: agm010969745).

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 agm010969745
data_agm010969745
_cell_length_a     8.99684
_cell_length_b     8.99684
_cell_length_c     8.99684
_cell_angle_alpha  56.56826
_cell_angle_beta   56.56826
_cell_angle_gamma  56.56826
_cell_volume       474.10613
_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
  Al1 Al 0.15087 0.15087 0.15087 1.00000
  V1 V 0.85248 0.85248 0.85248 1.00000
  V2 V 0.65017 0.65017 0.65017 1.00000
  V3 V 0.35158 0.35158 0.35158 1.00000
  Sn1 Sn 0.01103 0.01103 0.01103 1.00000
  Sn2 Sn 0.50944 0.50944 0.50944 1.00000
  P1 P 0.03586 0.45842 0.75558 1.00000
  P2 P 0.75558 0.03586 0.45842 1.00000
  P3 P 0.45842 0.75558 0.03586 1.00000
  P4 P 0.52907 0.24821 0.96544 1.00000
  P5 P 0.24821 0.96544 0.52907 1.00000
  P6 P 0.96544 0.52907 0.24821 1.00000
  O1 O 0.48072 0.74004 0.86182 1.00000
  O2 O 0.86182 0.48072 0.74004 1.00000
  O3 O 0.71360 0.07478 0.93383 1.00000
  O4 O 0.74004 0.86182 0.48072 1.00000
  O5 O 0.35810 0.22721 0.99310 1.00000
  O6 O 0.55568 0.42874 0.78195 1.00000
  O7 O 0.07478 0.93383 0.71360 1.00000
  O8 O 0.42874 0.78195 0.55568 1.00000
  O9 O 0.01177 0.62920 0.77751 1.00000
  O10 O 0.78195 0.55568 0.42874 1.00000
  O11 O 0.06699 0.27580 0.93344 1.00000
  O12 O 0.77751 0.01177 0.62920 1.00000
  O13 O 0.22721 0.99310 0.35810 1.00000
  O14 O 0.93383 0.71360 0.07478 1.00000
  O15 O 0.21432 0.43003 0.57671 1.00000
  O16 O 0.99310 0.35810 0.22721 1.00000
  O17 O 0.57671 0.21432 0.43003 1.00000
  O18 O 0.93344 0.06699 0.27580 1.00000
  O19 O 0.43003 0.57671 0.21432 1.00000
  O20 O 0.62920 0.77751 0.01177 1.00000
  O21 O 0.27627 0.13097 0.50983 1.00000
  O22 O 0.27580 0.93344 0.06699 1.00000
  O23 O 0.13097 0.50983 0.27627 1.00000
  O24 O 0.50983 0.27627 0.13097 1.00000

获取直接链接