导航

HEAS Data Platform · 材料科学计算数据库

VFeNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011023973 · 空间群: P1 (#1)

基础信息

化学式
VFeNi(P2O7)2
Alex-ID
agm011023973
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
271.68
ų
晶胞参数 a
4.9171
Å
晶胞参数 b
6.9652
Å
晶胞参数 c
8.3630
Å
α 角
90.27
°
β 角
90.87
°
γ 角
108.43
°

组成

元素组成(原子分数)
组成信息
化学式
VFeNi(P2O7)2
V
1.00 · 4.8%
Fe
1.00 · 4.8%
Ni
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
0.0157
eV/atom
形成能
-2.4382
eV/atom
校正后总能量
-165.6212
eV
原始总能量
-149.2101
eV

电子结构

间接带隙
1.6046
eV
直接带隙
1.6208
eV
费米能级态密度
0.0000
总磁矩
9.0000
μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

Fe3(P2O7)2 V(PO3)3 Ni2P2O7 VP2O7 VPO4

计算时间

2024-04-09 12:12:56

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: agm011023973).

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 agm011023973
data_agm011023973
_cell_length_a     4.91710
_cell_length_b     6.96521
_cell_length_c     8.36302
_cell_angle_alpha  90.26738
_cell_angle_beta   90.86854
_cell_angle_gamma  108.43371
_cell_volume       271.68101
_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 0.20567 0.71729 0.51276 1.00000
  Fe1 Fe 0.77124 0.25031 0.98834 1.00000
  Ni1 Ni 0.16627 0.67566 0.13801 1.00000
  P1 P 0.38465 0.51138 0.82057 1.00000
  P2 P 0.22564 0.08027 0.21563 1.00000
  P3 P 0.78548 0.90217 0.72207 1.00000
  P4 P 0.60322 0.47317 0.32205 1.00000
  O1 O 0.05493 0.84884 0.68350 1.00000
  O2 O 0.12073 0.87720 0.30615 1.00000
  O3 O 0.15703 0.49890 0.95332 1.00000
  O4 O 0.25629 0.49887 0.65429 1.00000
  O5 O 0.38620 0.59443 0.31683 1.00000
  O6 O 0.59556 0.89641 0.57471 1.00000
  O7 O 0.60787 0.73539 0.85184 1.00000
  O8 O 0.42287 0.23844 0.34416 1.00000
  O9 O 0.41331 0.04332 0.07983 1.00000
  O10 O 0.54046 0.35846 0.84758 1.00000
  O11 O 0.75470 0.48732 0.15853 1.00000
  O12 O 0.80874 0.52771 0.46207 1.00000
  O13 O 0.86352 0.09774 0.81920 1.00000
  O14 O 0.98681 0.15880 0.16197 1.00000
获取直接链接