ScNb3(PO4)6

Alexandria ALEX

Alex-ID: agm021018940 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

ScNb3(PO4)6

Alex-ID

agm021018940

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

508.74

Å³

晶胞参数 a

9.1102

晶胞参数 b

9.1102

晶胞参数 c

9.1102

α 角

57.89

β 角

57.89

γ 角

57.89

组成

元素组成（原子分数）

组成信息

化学式

ScNb3(PO4)6

1.00 · 2.9%

3.00 · 8.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9724

eV/atom

校正后总能量

-289.0588

原始总能量

-272.2038

电子结构

间接带隙

2.8151

直接带隙

2.8386

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

ScNb3(PO4)6

计算时间

2024-11-12 17:55:42.332144

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: agm021018940).

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 agm021018940
data_agm021018940
_cell_length_a     9.11020
_cell_length_b     9.11020
_cell_length_c     9.11020
_cell_angle_alpha  57.88830
_cell_angle_beta   57.88830
_cell_angle_gamma  57.88830
_cell_volume       508.73553
_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 0.85924 0.85924 0.85924 1.00000
  Nb1 Nb 0.14200 0.14200 0.14200 1.00000
  Nb2 Nb 0.35808 0.35808 0.35808 1.00000
  Nb3 Nb 0.64165 0.64165 0.64165 1.00000
  P1 P 0.46976 0.75084 0.03182 1.00000
  P2 P 0.75084 0.03182 0.46976 1.00000
  P3 P 0.03182 0.46976 0.75084 1.00000
  P4 P 0.96621 0.52878 0.25398 1.00000
  P5 P 0.25398 0.96621 0.52878 1.00000
  P6 P 0.52878 0.25398 0.96621 1.00000
  O1 O 0.49056 0.29552 0.12983 1.00000
  O2 O 0.12983 0.49056 0.29552 1.00000
  O3 O 0.29736 0.92957 0.05371 1.00000
  O4 O 0.29552 0.12983 0.49056 1.00000
  O5 O 0.41716 0.58762 0.20967 1.00000
  O6 O 0.63824 0.75984 0.01447 1.00000
  O7 O 0.92957 0.05371 0.29736 1.00000
  O8 O 0.58762 0.20967 0.41716 1.00000
  O9 O 0.20967 0.41716 0.58762 1.00000
  O10 O 0.99428 0.35293 0.23861 1.00000
  O11 O 0.94655 0.69679 0.08433 1.00000
  O12 O 0.23861 0.99428 0.35293 1.00000
  O13 O 0.75984 0.01447 0.63824 1.00000
  O14 O 0.05371 0.29736 0.92957 1.00000
  O15 O 0.01447 0.63824 0.75984 1.00000
  O16 O 0.79075 0.55791 0.42825 1.00000
  O17 O 0.42825 0.79075 0.55791 1.00000
  O18 O 0.08433 0.94655 0.69679 1.00000
  O19 O 0.35293 0.23861 0.99428 1.00000
  O20 O 0.55791 0.42825 0.79075 1.00000
  O21 O 0.72441 0.86324 0.49617 1.00000
  O22 O 0.69679 0.08433 0.94655 1.00000
  O23 O 0.86324 0.49617 0.72441 1.00000
  O24 O 0.49617 0.72441 0.86324 1.00000

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