VSb3(PO4)4

Alexandria ALEX

Alex-ID: agm005262473 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

VSb3(PO4)4

Alex-ID

agm005262473

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

335.34

Å³

晶胞参数 a

6.6308

晶胞参数 b

5.0445

晶胞参数 c

10.1388

α 角

81.42

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

VSb3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0657

eV/atom

形成能

-2.3739

eV/atom

校正后总能量

-179.4304

原始总能量

-166.5118

电子结构

间接带隙

1.5052

直接带隙

1.5753

费米能级态密度

0.0000

总磁矩

1.9996

μB

其他信息

原型 ID

AB3C4D16_25_spg6

分解产物

VPO4 SbPO4

计算时间

2023-05-10 00:04:52.847424

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: agm005262473).

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

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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 agm005262473
data_agm005262473
_cell_length_a     6.63079
_cell_length_b     5.04454
_cell_length_c     10.13884
_cell_angle_alpha  81.41635
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.33837
_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 0.50000 0.85998 0.72014 1.00000
  Sb1 Sb 0.00000 0.15349 0.30224 1.00000
  Sb2 Sb 0.00000 0.27326 0.82182 1.00000
  Sb3 Sb 0.50000 0.74789 0.16471 1.00000
  P1 P 0.50000 0.15355 0.39455 1.00000
  P2 P 0.50000 0.24570 0.89578 1.00000
  P3 P 0.00000 0.76144 0.08933 1.00000
  P4 P 0.00000 0.83263 0.61980 1.00000
  O1 O 0.50000 0.07507 0.54690 1.00000
  O2 O 0.31197 0.31861 0.34297 1.00000
  O3 O 0.68803 0.31861 0.34297 1.00000
  O4 O 0.00000 0.13440 0.64543 1.00000
  O5 O 0.00000 0.45769 0.09717 1.00000
  O6 O 0.32321 0.12145 0.82130 1.00000
  O7 O 0.67679 0.12145 0.82130 1.00000
  O8 O 0.50000 0.14309 0.04645 1.00000
  O9 O 0.00000 0.88667 0.94225 1.00000
  O10 O 0.82065 0.86817 0.16999 1.00000
  O11 O 0.17935 0.86817 0.16999 1.00000
  O12 O 0.50000 0.55168 0.87451 1.00000
  O13 O 0.50000 0.87748 0.33984 1.00000
  O14 O 0.80634 0.69090 0.68215 1.00000
  O15 O 0.19366 0.69090 0.68215 1.00000
  O16 O 0.00000 0.83980 0.46638 1.00000

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