MnNb3V(PO4)6

Alexandria ALEX

Alex-ID: agm010697993 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

MnNb3V(PO4)6

Alex-ID

agm010697993

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

491.78

Å³

晶胞参数 a

8.8736

晶胞参数 b

8.8736

晶胞参数 c

8.8736

α 角

59.80

β 角

59.80

γ 角

59.80

组成

元素组成（原子分数）

组成信息

化学式

MnNb3V(PO4)6

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0219

eV/atom

形成能

-2.7719

eV/atom

校正后总能量

-296.9692

原始总能量

-276.7514

电子结构

间接带隙

0.1826

直接带隙

0.1837

费米能级态密度

7.1822

总磁矩

9.0894

μB

其他信息

原型 ID

ABC3D6E24_0_spg146

分解产物

Nb3V(PO4)6 Mn5V2(P2O7)4 VP VP2 NbPO5

计算时间

2025-03-12 07:21:12

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: agm010697993).

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 agm010697993
data_agm010697993
_cell_length_a     8.87358
_cell_length_b     8.87358
_cell_length_c     8.87358
_cell_angle_alpha  59.79628
_cell_angle_beta   59.79628
_cell_angle_gamma  59.79628
_cell_volume       491.77793
_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
  Mn1 Mn 0.49705 0.49705 0.49705 1.00000
  Nb1 Nb 0.86271 0.86271 0.86271 1.00000
  Nb2 Nb 0.64498 0.64498 0.64498 1.00000
  Nb3 Nb 0.13718 0.13718 0.13718 1.00000
  V1 V 0.35679 0.35679 0.35679 1.00000
  P1 P 0.53143 0.25730 0.95736 1.00000
  P2 P 0.74578 0.04655 0.46584 1.00000
  P3 P 0.04655 0.46584 0.74578 1.00000
  P4 P 0.95736 0.53143 0.25730 1.00000
  P5 P 0.25730 0.95736 0.53143 1.00000
  P6 P 0.46584 0.74578 0.04655 1.00000
  O1 O 0.71676 0.09450 0.92017 1.00000
  O2 O 0.36928 0.20328 0.99786 1.00000
  O3 O 0.06449 0.28079 0.91077 1.00000
  O4 O 0.30264 0.10992 0.50851 1.00000
  O5 O 0.54665 0.42031 0.76620 1.00000
  O6 O 0.58803 0.23225 0.45656 1.00000
  O7 O 0.91077 0.06449 0.28079 1.00000
  O8 O 0.62320 0.81174 0.99058 1.00000
  O9 O 0.88921 0.49837 0.69066 1.00000
  O10 O 0.99058 0.62320 0.81174 1.00000
  O11 O 0.49837 0.69066 0.88921 1.00000
  O12 O 0.23225 0.45656 0.58803 1.00000
  O13 O 0.76620 0.54665 0.42031 1.00000
  O14 O 0.50851 0.30264 0.10992 1.00000
  O15 O 0.99786 0.36928 0.20328 1.00000
  O16 O 0.10992 0.50851 0.30264 1.00000
  O17 O 0.09450 0.92017 0.71676 1.00000
  O18 O 0.42031 0.76620 0.54665 1.00000
  O19 O 0.45656 0.58803 0.23225 1.00000
  O20 O 0.69066 0.88921 0.49837 1.00000
  O21 O 0.81174 0.99058 0.62320 1.00000
  O22 O 0.20328 0.99786 0.36928 1.00000
  O23 O 0.92017 0.71676 0.09450 1.00000
  O24 O 0.28079 0.91077 0.06449 1.00000

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