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V2Pb(OF4)2

Alexandria ALEX

Alex-ID: agm005256777 · 空间群: P-1 (#2)

基础信息

化学式
V2Pb(OF4)2
Alex-ID
agm005256777
元素数
4
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
205.52
ų
晶胞参数 a
5.2937
Å
晶胞参数 b
5.5091
Å
晶胞参数 c
7.7531
Å
α 角
107.17
°
β 角
107.15
°
γ 角
89.90
°

组成

元素组成(原子分数)
组成信息
化学式
V2Pb(OF4)2
V
2.00 · 15.4%
Pb
1.00 · 7.7%
O
2.00 · 15.4%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.7814
eV/atom
校正后总能量
-79.3850
eV
原始总能量
-74.6164
eV

电子结构

间接带隙
3.4155
eV
直接带隙
3.4553
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D8_213_spg2

分解产物

V2Pb(OF4)2

计算时间

2023-05-06 15:24:39.475341

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: agm005256777).

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 agm005256777
data_agm005256777
_cell_length_a     5.29372
_cell_length_b     5.50910
_cell_length_c     7.75309
_cell_angle_alpha  107.16749
_cell_angle_beta   107.15404
_cell_angle_gamma  89.90244
_cell_volume       205.52011
_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 0.34972 0.34944 0.74934 1.00000
  V2 V 0.65028 0.65056 0.25066 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35517 0.30292 0.53828 1.00000
  O2 O 0.64483 0.69708 0.46172 1.00000
  F1 F 0.55174 0.09737 0.81979 1.00000
  F2 F 0.44826 0.90263 0.18021 1.00000
  F3 F 0.05743 0.14724 0.72687 1.00000
  F4 F 0.94257 0.85276 0.27313 1.00000
  F5 F 0.14866 0.62470 0.78433 1.00000
  F6 F 0.85134 0.37530 0.21567 1.00000
  F7 F 0.64884 0.58018 0.90436 1.00000
  F8 F 0.35116 0.41982 0.09564 1.00000
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