V3Fe2Ni(PO4)6

Alexandria ALEX

Alex-ID: agm003243734 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

V3Fe2Ni(PO4)6

Alex-ID

agm003243734

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

444.95

Å³

晶胞参数 a

8.5069

晶胞参数 b

8.5069

晶胞参数 c

8.5069

α 角

60.98

β 角

60.98

γ 角

60.98

组成

元素组成（原子分数）

组成信息

化学式

V3Fe2Ni(PO4)6

3.00 · 8.3%

2.00 · 5.6%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0381

eV/atom

形成能

-2.4597

eV/atom

校正后总能量

-290.0709

原始总能量

-260.5399

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.8569

总磁矩

12.9983

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

Fe3(P2O7)2 V2Ni(PO5)2 Ni2P2O7 VP2O7 VPO4

计算时间

2021-12-28 12:28:20.372611

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: agm003243734).

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 agm003243734
data_agm003243734
_cell_length_a     8.50695
_cell_length_b     8.50695
_cell_length_c     8.50695
_cell_angle_alpha  60.98192
_cell_angle_beta   60.98192
_cell_angle_gamma  60.98191
_cell_volume       444.94683
_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
  V1 V 0.35643 0.35643 0.35643 1.00000
  V2 V 0.14113 0.14113 0.14113 1.00000
  V3 V 0.64373 0.64373 0.64373 1.00000
  Fe1 Fe 0.99713 0.99713 0.99713 1.00000
  Fe2 Fe 0.49888 0.49888 0.49888 1.00000
  Ni1 Ni 0.85845 0.85845 0.85845 1.00000
  P1 P 0.45841 0.75230 0.04237 1.00000
  P2 P 0.75230 0.04237 0.45841 1.00000
  P3 P 0.04237 0.45841 0.75230 1.00000
  P4 P 0.95816 0.54104 0.25209 1.00000
  P5 P 0.25209 0.95816 0.54104 1.00000
  P6 P 0.54104 0.25209 0.95816 1.00000
  O1 O 0.68860 0.87945 0.49719 1.00000
  O2 O 0.87945 0.49719 0.68860 1.00000
  O3 O 0.49719 0.68860 0.87945 1.00000
  O4 O 0.25877 0.91201 0.05625 1.00000
  O5 O 0.61125 0.81169 0.01423 1.00000
  O6 O 0.43140 0.58830 0.23993 1.00000
  O7 O 0.91201 0.05625 0.25877 1.00000
  O8 O 0.58830 0.23993 0.43140 1.00000
  O9 O 0.99978 0.37723 0.19072 1.00000
  O10 O 0.23993 0.43140 0.58830 1.00000
  O11 O 0.95207 0.73309 0.09475 1.00000
  O12 O 0.19072 0.99978 0.37723 1.00000
  O13 O 0.81169 0.01423 0.61125 1.00000
  O14 O 0.05625 0.25877 0.91201 1.00000
  O15 O 0.76096 0.55458 0.41502 1.00000
  O16 O 0.01423 0.61125 0.81169 1.00000
  O17 O 0.41502 0.76096 0.55458 1.00000
  O18 O 0.09475 0.95207 0.73309 1.00000
  O19 O 0.55458 0.41502 0.76096 1.00000
  O20 O 0.37723 0.19072 0.99978 1.00000
  O21 O 0.73309 0.09475 0.95207 1.00000
  O22 O 0.48881 0.33053 0.11327 1.00000
  O23 O 0.11327 0.48881 0.33053 1.00000
  O24 O 0.33053 0.11327 0.48881 1.00000

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