Nb3Co(PO4)6

Alexandria ALEX

Alex-ID: agm003242563 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Nb3Co(PO4)6

Alex-ID

agm003242563

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

494.83

Å³

晶胞参数 a

9.0088

晶胞参数 b

9.0088

晶胞参数 c

9.0088

α 角

58.13

β 角

58.13

γ 角

58.13

组成

元素组成（原子分数）

组成信息

化学式

Nb3Co(PO4)6

3.00 · 8.8%

1.00 · 2.9%

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

-2.7374

eV/atom

校正后总能量

-281.8624

原始总能量

-263.1334

电子结构

间接带隙

1.3029

直接带隙

1.3029

费米能级态密度

-0.0011

总磁矩

4.2003

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Nb3Co(PO4)6

计算时间

2021-12-26 19:04:01.161228

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: agm003242563).

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 agm003242563
data_agm003242563
_cell_length_a     9.00882
_cell_length_b     9.00882
_cell_length_c     9.00882
_cell_angle_alpha  58.12920
_cell_angle_beta   58.12920
_cell_angle_gamma  58.12920
_cell_volume       494.82636
_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
  Nb1 Nb 0.14093 0.14093 0.14093 1.00000
  Nb2 Nb 0.35767 0.35767 0.35767 1.00000
  Nb3 Nb 0.64019 0.64019 0.64019 1.00000
  Co1 Co 0.85701 0.85701 0.85701 1.00000
  P1 P 0.03091 0.47603 0.74924 1.00000
  P2 P 0.47603 0.74924 0.03091 1.00000
  P3 P 0.74924 0.03091 0.47603 1.00000
  P4 P 0.24048 0.96635 0.53952 1.00000
  P5 P 0.53952 0.24048 0.96635 1.00000
  P6 P 0.96635 0.53952 0.24048 1.00000
  O1 O 0.13398 0.49995 0.28047 1.00000
  O2 O 0.28047 0.13398 0.49995 1.00000
  O3 O 0.05751 0.29695 0.92367 1.00000
  O4 O 0.49995 0.28047 0.13398 1.00000
  O5 O 0.20813 0.43118 0.58042 1.00000
  O6 O 0.01378 0.64291 0.76483 1.00000
  O7 O 0.29695 0.92367 0.05751 1.00000
  O8 O 0.43118 0.58042 0.20813 1.00000
  O9 O 0.58042 0.20813 0.43118 1.00000
  O10 O 0.22545 0.99505 0.36163 1.00000
  O11 O 0.07119 0.94483 0.71124 1.00000
  O12 O 0.36163 0.22545 0.99505 1.00000
  O13 O 0.64291 0.76483 0.01378 1.00000
  O14 O 0.92367 0.05751 0.29695 1.00000
  O15 O 0.76483 0.01378 0.64291 1.00000
  O16 O 0.41813 0.79062 0.56573 1.00000
  O17 O 0.56573 0.41813 0.79062 1.00000
  O18 O 0.71124 0.07119 0.94483 1.00000
  O19 O 0.99505 0.36163 0.22545 1.00000
  O20 O 0.79062 0.56573 0.41813 1.00000
  O21 O 0.49903 0.72208 0.86292 1.00000
  O22 O 0.94483 0.71124 0.07119 1.00000
  O23 O 0.72208 0.86292 0.49903 1.00000
  O24 O 0.86292 0.49903 0.72208 1.00000

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