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VZnCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024132 · 空间群: P1 (#1)

基础信息

化学式
VZnCo(P2O7)2
Alex-ID
agm011024132
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
272.36
ų
晶胞参数 a
4.8986
Å
晶胞参数 b
6.8727
Å
晶胞参数 c
8.4577
Å
α 角
88.72
°
β 角
86.76
°
γ 角
73.35
°

组成

元素组成(原子分数)
组成信息
化学式
VZnCo(P2O7)2
V
1.00 · 4.8%
Zn
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-2.4567
eV/atom
校正后总能量
-160.1648
eV
原始总能量
-146.7767
eV

电子结构

间接带隙
1.2112
eV
直接带隙
1.2198
eV
费米能级态密度
-0.0069
总磁矩
4.0001
μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

VP2O7 Zn2P2O7 Co(PO3)2 Co3(PO4)2

计算时间

2024-04-09 12:23:29

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: agm011024132).

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 agm011024132
data_agm011024132
_cell_length_a     4.89859
_cell_length_b     6.87268
_cell_length_c     8.45772
_cell_angle_alpha  88.72154
_cell_angle_beta   86.76011
_cell_angle_gamma  73.35038
_cell_volume       272.36158
_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 0.19924 0.28183 0.48497 1.00000
  Zn1 Zn 0.18049 0.31298 0.88422 1.00000
  Co1 Co 0.79900 0.74662 0.01811 1.00000
  P1 P 0.38088 0.49971 0.18314 1.00000
  P2 P 0.21791 0.92063 0.76537 1.00000
  P3 P 0.78301 0.10984 0.27821 1.00000
  P4 P 0.61659 0.50649 0.68871 1.00000
  O1 O 0.05288 0.17032 0.31867 1.00000
  O2 O 0.12876 0.08265 0.63355 1.00000
  O3 O 0.15253 0.49239 0.06518 1.00000
  O4 O 0.26058 0.49881 0.35662 1.00000
  O5 O 0.37652 0.39780 0.68156 1.00000
  O6 O 0.58440 0.11937 0.42773 1.00000
  O7 O 0.61948 0.28363 0.15601 1.00000
  O8 O 0.47037 0.74566 0.67836 1.00000
  O9 O 0.34804 0.01653 0.89490 1.00000
  O10 O 0.50576 0.67196 0.15142 1.00000
  O11 O 0.76443 0.46197 0.84607 1.00000
  O12 O 0.81832 0.46206 0.54172 1.00000
  O13 O 0.86805 0.91558 0.18902 1.00000
  O14 O 0.98392 0.83108 0.82302 1.00000
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