Nb3Cr(PO4)6

Alexandria ALEX

Alex-ID: agm003242564 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Nb3Cr(PO4)6

Alex-ID

agm003242564

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

495.31

Å³

晶胞参数 a

9.0331

晶胞参数 b

9.0331

晶胞参数 c

9.0331

α 角

57.84

β 角

57.84

γ 角

57.84

组成

元素组成（原子分数）

组成信息

化学式

Nb3Cr(PO4)6

1.00 · 2.9%

3.00 · 8.8%

24.00 · 70.6%

6.00 · 17.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8333

eV/atom

校正后总能量

-287.6213

原始总能量

-268.7533

电子结构

间接带隙

2.7148

直接带隙

2.7313

费米能级态密度

0.0000

总磁矩

2.8767

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Nb3Cr(PO4)6

计算时间

2022-01-02 11:51:10

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: agm003242564).

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 agm003242564
data_agm003242564
_cell_length_a     9.03312
_cell_length_b     9.03312
_cell_length_c     9.03312
_cell_angle_alpha  57.83706
_cell_angle_beta   57.83706
_cell_angle_gamma  57.83706
_cell_volume       495.31129
_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
  Cr1 Cr 0.85587 0.85587 0.85587 1.00000
  Nb1 Nb 0.14189 0.14189 0.14189 1.00000
  Nb2 Nb 0.35754 0.35754 0.35754 1.00000
  Nb3 Nb 0.64007 0.64007 0.64007 1.00000
  O1 O 0.13269 0.49950 0.28302 1.00000
  O2 O 0.28302 0.13269 0.49950 1.00000
  O3 O 0.05435 0.30086 0.92681 1.00000
  O4 O 0.49950 0.28302 0.13269 1.00000
  O5 O 0.20961 0.42717 0.58273 1.00000
  O6 O 0.01350 0.64709 0.75662 1.00000
  O7 O 0.30086 0.92681 0.05435 1.00000
  O8 O 0.42717 0.58273 0.20961 1.00000
  O9 O 0.58273 0.20961 0.42717 1.00000
  O10 O 0.23088 0.99437 0.35930 1.00000
  O11 O 0.06697 0.95167 0.70671 1.00000
  O12 O 0.35930 0.23088 0.99437 1.00000
  O13 O 0.64709 0.75662 0.01350 1.00000
  O14 O 0.92681 0.05435 0.30086 1.00000
  O15 O 0.75662 0.01350 0.64709 1.00000
  O16 O 0.41602 0.78931 0.56980 1.00000
  O17 O 0.56980 0.41602 0.78931 1.00000
  O18 O 0.70671 0.06697 0.95167 1.00000
  O19 O 0.99437 0.35930 0.23088 1.00000
  O20 O 0.78931 0.56980 0.41602 1.00000
  O21 O 0.49850 0.72133 0.86359 1.00000
  O22 O 0.95167 0.70671 0.06697 1.00000
  O23 O 0.72133 0.86359 0.49850 1.00000
  O24 O 0.86359 0.49850 0.72133 1.00000
  P1 P 0.03049 0.47628 0.74861 1.00000
  P2 P 0.47628 0.74861 0.03049 1.00000
  P3 P 0.74861 0.03049 0.47628 1.00000
  P4 P 0.24050 0.96707 0.53926 1.00000
  P5 P 0.53926 0.24050 0.96707 1.00000
  P6 P 0.96707 0.53926 0.24050 1.00000

获取直接链接