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Nb3Al(PO4)6

Alexandria ALEX

Alex-ID: agm003242518 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
Nb3Al(PO4)6
Alex-ID
agm003242518
元素数
4
位点数
34
空间群
R3 (#146)
晶系
trigonal
体积
486.76
ų
晶胞参数 a
8.9762
Å
晶胞参数 b
8.9762
Å
晶胞参数 c
8.9762
Å
α 角
57.90
°
β 角
57.90
°
γ 角
57.90
°

组成

元素组成（原子分数）
组成信息
化学式
Nb3Al(PO4)6
P
6.00 · 17.6%
Nb
3.00 · 8.8%
Al
1.00 · 2.9%
O
24.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9199
eV/atom
校正后总能量
-284.6871
eV
原始总能量
-267.8321
eV

电子结构

间接带隙
2.7473
eV
直接带隙
2.7717
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Nb3Al(PO4)6

计算时间

2022-01-02 06:51:25

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: agm003242518).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003242518
data_agm003242518
_cell_length_a     8.97624
_cell_length_b     8.97624
_cell_length_c     8.97624
_cell_angle_alpha  57.89965
_cell_angle_beta   57.89965
_cell_angle_gamma  57.89964
_cell_volume       486.75622
_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
  P1 P 0.54539 0.96813 0.23258 1.00000
  P2 P 0.96813 0.23258 0.54539 1.00000
  P3 P 0.23258 0.54539 0.96813 1.00000
  P4 P 0.74853 0.48073 0.02887 1.00000
  P5 P 0.48073 0.02887 0.74853 1.00000
  P6 P 0.02887 0.74853 0.48073 1.00000
  Nb1 Nb 0.35763 0.35763 0.35763 1.00000
  Nb2 Nb 0.14121 0.14121 0.14121 1.00000
  Nb3 Nb 0.63971 0.63971 0.63971 1.00000
  Al1 Al 0.85661 0.85661 0.85661 1.00000
  O1 O 0.50772 0.13964 0.26676 1.00000
  O2 O 0.13964 0.26676 0.50772 1.00000
  O3 O 0.26676 0.50772 0.13964 1.00000
  O4 O 0.77040 0.64841 0.00261 1.00000
  O5 O 0.64841 0.00261 0.77040 1.00000
  O6 O 0.00261 0.77040 0.64841 1.00000
  O7 O 0.49774 0.86162 0.72438 1.00000
  O8 O 0.86162 0.72438 0.49774 1.00000
  O9 O 0.72438 0.49774 0.86162 1.00000
  O10 O 0.22188 0.36477 0.99637 1.00000
  O11 O 0.36477 0.99637 0.22188 1.00000
  O12 O 0.99637 0.22188 0.36477 1.00000
  O13 O 0.71516 0.94063 0.06272 1.00000
  O14 O 0.94063 0.06272 0.71516 1.00000
  O15 O 0.06272 0.71516 0.94063 1.00000
  O16 O 0.57353 0.44460 0.20503 1.00000
  O17 O 0.44460 0.20503 0.57353 1.00000
  O18 O 0.20503 0.57353 0.44460 1.00000
  O19 O 0.29708 0.06367 0.91892 1.00000
  O20 O 0.06367 0.91892 0.29708 1.00000
  O21 O 0.91892 0.29708 0.06367 1.00000
  O22 O 0.41405 0.56929 0.79360 1.00000
  O23 O 0.56929 0.79360 0.41405 1.00000
  O24 O 0.79360 0.41405 0.56929 1.00000
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