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VP2O7

Alexandria ALEX

Alex-ID: agm005243348 · 空间群: P1 (#1)

基础信息

化学式
VP2O7
Alex-ID
agm005243348
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
277.88
ų
晶胞参数 a
4.4149
Å
晶胞参数 b
8.3570
Å
晶胞参数 c
8.1996
Å
α 角
74.36
°
β 角
75.69
°
γ 角
76.65
°

组成

元素组成(原子分数)
组成信息
化学式
VP2O7
V
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.2661
eV/atom
形成能
-2.3608
eV/atom
校正后总能量
-156.5082
eV
原始总能量
-143.3121
eV

电子结构

间接带隙
1.0419
eV
直接带隙
1.0656
eV
费米能级态密度
-0.0235
总磁矩
2.0003
μB

其他信息

原型 ID

AB2C7_500_spg1

分解产物

VP2O7

计算时间

2023-05-08 16:19:18.693390

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: agm005243348).

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 agm005243348
data_agm005243348
_cell_length_a     4.41493
_cell_length_b     8.35703
_cell_length_c     8.19959
_cell_angle_alpha  74.36035
_cell_angle_beta   75.69352
_cell_angle_gamma  76.64612
_cell_volume       277.88067
_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 0.29726 0.23426 0.72855 1.00000
  V2 V 0.71766 0.76144 0.27458 1.00000
  P1 P 0.68760 0.34727 0.30123 1.00000
  P2 P 0.34369 0.17171 0.16244 1.00000
  P3 P 0.19920 0.61253 0.81382 1.00000
  P4 P 0.64275 0.83637 0.83417 1.00000
  O1 O 0.92780 0.23576 0.73034 1.00000
  O2 O 0.09730 0.76798 0.24699 1.00000
  O3 O 0.49062 0.29237 0.47594 1.00000
  O4 O 0.28918 0.19450 0.98369 1.00000
  O5 O 0.58572 0.71867 0.48307 1.00000
  O6 O 0.69515 0.83189 0.00697 1.00000
  O7 O 0.48351 0.99213 0.72688 1.00000
  O8 O 0.31433 0.47684 0.71419 1.00000
  O9 O 0.52162 0.00988 0.24927 1.00000
  O10 O 0.76309 0.52229 0.23970 1.00000
  O11 O 0.47730 0.67593 0.85359 1.00000
  O12 O 0.98480 0.77667 0.71532 1.00000
  O13 O 0.52028 0.32385 0.15622 1.00000
  O14 O 0.00961 0.20991 0.29073 1.00000
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