NaHf3V(PO4)6

Alexandria ALEX

Alex-ID: agm010688147 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

NaHf3V(PO4)6

Alex-ID

agm010688147

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

502.25

Å³

晶胞参数 a

9.0564

晶胞参数 b

9.0564

晶胞参数 c

9.0564

α 角

58.09

β 角

58.09

γ 角

58.09

组成

元素组成（原子分数）

组成信息

化学式

NaHf3V(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

0.0153

eV/atom

形成能

-3.0726

eV/atom

校正后总能量

-299.2955

原始总能量

-280.7585

电子结构

间接带隙

1.4395

直接带隙

1.4557

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D6E24_0_spg146

分解产物

VPO5 NaHf2(PO4)3 HfP2O7

计算时间

2025-01-23 02:15:59

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: agm010688147).

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 agm010688147
data_agm010688147
_cell_length_a     9.05636
_cell_length_b     9.05636
_cell_length_c     9.05636
_cell_angle_alpha  58.09174
_cell_angle_beta   58.09174
_cell_angle_gamma  58.09174
_cell_volume       502.24612
_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
  Na1 Na 0.99638 0.99638 0.99638 1.00000
  Hf1 Hf 0.14353 0.14353 0.14353 1.00000
  Hf2 Hf 0.35799 0.35799 0.35799 1.00000
  Hf3 Hf 0.63805 0.63805 0.63805 1.00000
  V1 V 0.85212 0.85212 0.85212 1.00000
  P1 P 0.02981 0.74856 0.46807 1.00000
  P2 P 0.46807 0.02981 0.74856 1.00000
  P3 P 0.74856 0.46807 0.02981 1.00000
  P4 P 0.23227 0.54591 0.96934 1.00000
  P5 P 0.54591 0.96934 0.23227 1.00000
  P6 P 0.96934 0.23227 0.54591 1.00000
  O1 O 0.14253 0.24949 0.52011 1.00000
  O2 O 0.24949 0.52011 0.14253 1.00000
  O3 O 0.07259 0.90759 0.28391 1.00000
  O4 O 0.52011 0.14253 0.24949 1.00000
  O5 O 0.19736 0.56874 0.46566 1.00000
  O6 O 0.98825 0.79639 0.63403 1.00000
  O7 O 0.28391 0.07259 0.90759 1.00000
  O8 O 0.46566 0.19736 0.56874 1.00000
  O9 O 0.56874 0.46566 0.19736 1.00000
  O10 O 0.19548 0.38336 0.00085 1.00000
  O11 O 0.06554 0.72858 0.92841 1.00000
  O12 O 0.38336 0.00085 0.19548 1.00000
  O13 O 0.63403 0.98825 0.79639 1.00000
  O14 O 0.90759 0.28391 0.07259 1.00000
  O15 O 0.79639 0.63403 0.98825 1.00000
  O16 O 0.40689 0.56605 0.79866 1.00000
  O17 O 0.56605 0.79866 0.40689 1.00000
  O18 O 0.72858 0.92841 0.06554 1.00000
  O19 O 0.00085 0.19548 0.38336 1.00000
  O20 O 0.79866 0.40689 0.56605 1.00000
  O21 O 0.49402 0.85962 0.72958 1.00000
  O22 O 0.92841 0.06554 0.72858 1.00000
  O23 O 0.72958 0.49402 0.85962 1.00000
  O24 O 0.85962 0.72958 0.49402 1.00000

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