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V3SiP5O19

Alexandria ALEX

Alex-ID: agm005286061 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式
V3SiP5O19
Alex-ID
agm005286061
元素数
4
位点数
112
空间群
P6_3 (#173)
晶系
hexagonal
体积
1,423.28
ų
晶胞参数 a
14.5876
Å
晶胞参数 b
14.5876
Å
晶胞参数 c
7.7232
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
V3SiP5O19
V
12.00 · 10.7%
Si
4.00 · 3.6%
P
20.00 · 17.9%
O
76.00 · 67.9%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-2.7240
eV/atom
校正后总能量
-921.2266
eV
原始总能量
-847.6685
eV

电子结构

间接带隙
1.9962
eV
直接带隙
1.9983
eV
费米能级态密度
0.0000
总磁矩
23.9579
μB

其他信息

原型 ID

AB3C5D19_2_spg173

分解产物

VPO4 V(PO3)3 SiO2

计算时间

2023-05-02 21:24:27.280906

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: agm005286061).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005286061
data_agm005286061
_cell_length_a     14.58757
_cell_length_b     14.58757
_cell_length_c     7.72316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1423.28265
_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 0.32003 0.97771 0.55570 1.00000
  V2 V 0.67997 0.02229 0.05570 1.00000
  V3 V 0.67587 0.01461 0.44667 1.00000
  V4 V 0.66126 0.67587 0.94667 1.00000
  V5 V 0.32413 0.98539 0.94667 1.00000
  V6 V 0.01461 0.33874 0.94667 1.00000
  V7 V 0.34232 0.32003 0.05570 1.00000
  V8 V 0.33874 0.32413 0.44667 1.00000
  V9 V 0.98539 0.66126 0.44667 1.00000
  V10 V 0.02229 0.34232 0.55570 1.00000
  V11 V 0.65768 0.67997 0.55570 1.00000
  V12 V 0.97771 0.65768 0.05570 1.00000
  Si1 Si 0.33333 0.66667 0.30228 1.00000
  Si2 Si 0.33333 0.66667 0.71577 1.00000
  Si3 Si 0.66667 0.33333 0.80228 1.00000
  Si4 Si 0.66667 0.33333 0.21577 1.00000
  P1 P 0.85245 0.76904 0.24637 1.00000
  P2 P 0.76904 0.91659 0.74637 1.00000
  P3 P 0.43239 0.22190 0.74842 1.00000
  P4 P 0.21049 0.43239 0.24842 1.00000
  P5 P 0.57895 0.48387 0.26052 1.00000
  P6 P 0.51613 0.09508 0.26052 1.00000
  P7 P 0.08341 0.85245 0.74637 1.00000
  P8 P 0.90492 0.42105 0.26052 1.00000
  P9 P 0.56761 0.77810 0.24842 1.00000
  P10 P 0.22190 0.78951 0.24842 1.00000
  P11 P 0.09508 0.57895 0.76052 1.00000
  P12 P 0.42105 0.51613 0.76052 1.00000
  P13 P 0.48387 0.90492 0.76052 1.00000
  P14 P 0.14755 0.23096 0.74637 1.00000
  P15 P 0.77810 0.21049 0.74842 1.00000
  P16 P 0.23096 0.08341 0.24637 1.00000
  P17 P 0.00000 0.00000 0.31366 1.00000
  P18 P 0.00000 0.00000 0.81366 1.00000
  P19 P 0.78951 0.56761 0.74842 1.00000
  P20 P 0.91659 0.14755 0.24637 1.00000
  O1 O 0.78071 0.35835 0.29130 1.00000
  O2 O 0.20644 0.90285 0.74831 1.00000
  O3 O 0.44911 0.75476 0.22858 1.00000
  O4 O 0.92835 0.38533 0.09059 1.00000
  O5 O 0.09715 0.30358 0.74831 1.00000
  O6 O 0.75476 0.30565 0.72858 1.00000
  O7 O 0.30358 0.20644 0.24831 1.00000
  O8 O 0.60222 0.55036 0.42386 1.00000
  O9 O 0.42422 0.26775 0.92114 1.00000
  O10 O 0.00000 0.00000 0.00037 1.00000
  O11 O 0.04368 0.11667 0.74334 1.00000
  O12 O 0.03894 0.79556 0.57487 1.00000
  O13 O 0.58889 0.73209 0.08742 1.00000
  O14 O 0.90127 0.26508 0.74813 1.00000
  O15 O 0.54123 0.60146 0.75755 1.00000
  O16 O 0.85680 0.58889 0.58742 1.00000
  O17 O 0.41111 0.26791 0.58742 1.00000
  O18 O 0.55089 0.24524 0.72858 1.00000
  O19 O 0.24524 0.69435 0.22858 1.00000
  O20 O 0.78933 0.75831 0.40792 1.00000
  O21 O 0.55036 0.94814 0.92386 1.00000
  O22 O 0.90285 0.69642 0.24831 1.00000
  O23 O 0.39854 0.93977 0.75755 1.00000
  O24 O 0.15647 0.42422 0.42114 1.00000
  O25 O 0.07165 0.61467 0.59059 1.00000
  O26 O 0.61467 0.54303 0.09059 1.00000
  O27 O 0.03102 0.78933 0.90792 1.00000
  O28 O 0.11667 0.07299 0.24334 1.00000
  O29 O 0.21929 0.64165 0.79130 1.00000
  O30 O 0.24169 0.03102 0.40792 1.00000
  O31 O 0.69642 0.79356 0.74831 1.00000
  O32 O 0.54303 0.92835 0.59059 1.00000
  O33 O 0.93977 0.54123 0.25755 1.00000
  O34 O 0.33333 0.66667 0.50898 1.00000
  O35 O 0.38533 0.45697 0.59059 1.00000
  O36 O 0.84353 0.57578 0.92114 1.00000
  O37 O 0.96898 0.21067 0.40792 1.00000
  O38 O 0.95632 0.88333 0.24334 1.00000
  O39 O 0.30565 0.55089 0.22858 1.00000
  O40 O 0.09873 0.73492 0.24813 1.00000
  O41 O 0.45697 0.07165 0.09059 1.00000
  O42 O 0.73209 0.14320 0.58742 1.00000
  O43 O 0.75662 0.96106 0.57487 1.00000
  O44 O 0.75831 0.96898 0.90792 1.00000
  O45 O 0.44964 0.05186 0.42386 1.00000
  O46 O 0.00000 0.00000 0.50037 1.00000
  O47 O 0.24338 0.03894 0.07487 1.00000
  O48 O 0.14320 0.41111 0.08742 1.00000
  O49 O 0.88333 0.92701 0.74334 1.00000
  O50 O 0.05186 0.60222 0.92386 1.00000
  O51 O 0.73225 0.15647 0.92114 1.00000
  O52 O 0.20444 0.24338 0.57487 1.00000
  O53 O 0.73492 0.63620 0.74813 1.00000
  O54 O 0.60146 0.06023 0.25755 1.00000
  O55 O 0.26791 0.85680 0.08742 1.00000
  O56 O 0.26775 0.84353 0.42114 1.00000
  O57 O 0.64165 0.42235 0.29130 1.00000
  O58 O 0.66667 0.33333 0.00898 1.00000
  O59 O 0.26508 0.36380 0.24813 1.00000
  O60 O 0.45877 0.39854 0.25755 1.00000
  O61 O 0.57578 0.73225 0.42114 1.00000
  O62 O 0.79356 0.09715 0.24831 1.00000
  O63 O 0.79556 0.75662 0.07487 1.00000
  O64 O 0.06023 0.45877 0.75755 1.00000
  O65 O 0.96106 0.20444 0.07487 1.00000
  O66 O 0.63620 0.90127 0.24813 1.00000
  O67 O 0.39778 0.44964 0.92386 1.00000
  O68 O 0.57765 0.21929 0.29130 1.00000
  O69 O 0.69435 0.44911 0.72858 1.00000
  O70 O 0.36380 0.09873 0.74813 1.00000
  O71 O 0.42235 0.78071 0.79130 1.00000
  O72 O 0.35835 0.57765 0.79130 1.00000
  O73 O 0.21067 0.24169 0.90792 1.00000
  O74 O 0.92701 0.04368 0.24334 1.00000
  O75 O 0.07299 0.95632 0.74334 1.00000
  O76 O 0.94814 0.39778 0.42386 1.00000
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