VCoNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011036724 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

VCoNi(P2O7)2

Alex-ID

agm011036724

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

268.81

Å³

晶胞参数 a

4.9147

晶胞参数 b

6.9227

晶胞参数 c

8.3225

α 角

89.73

β 角

88.03

γ 角

71.79

组成

元素组成（原子分数）

组成信息

化学式

VCoNi(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0344

eV/atom

形成能

-2.3677

eV/atom

校正后总能量

-162.8034

原始总能量

-147.2513

电子结构

间接带隙

0.9202

直接带隙

1.0661

费米能级态密度

-0.0665

总磁矩

6.0000

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Co2Ni(PO4)2 VP2O7 Ni(PO3)2

计算时间

2024-04-09 11:49:24

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: agm011036724).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011036724
data_agm011036724
_cell_length_a     4.91470
_cell_length_b     6.92269
_cell_length_c     8.32253
_cell_angle_alpha  89.73206
_cell_angle_beta   88.03246
_cell_angle_gamma  71.78569
_cell_volume       268.80517
_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 0.19734 0.28651 0.48314 1.00000
  Co1 Co 0.76366 0.75667 0.00776 1.00000
  Ni1 Ni 0.16784 0.31226 0.86327 1.00000
  P1 P 0.38908 0.48682 0.17620 1.00000
  P2 P 0.22719 0.92570 0.77697 1.00000
  P3 P 0.78554 0.09301 0.28420 1.00000
  P4 P 0.60374 0.52482 0.67777 1.00000
  O1 O 0.05787 0.14473 0.33491 1.00000
  O2 O 0.12223 0.12345 0.67314 1.00000
  O3 O 0.16936 0.48302 0.05003 1.00000
  O4 O 0.25022 0.48886 0.34802 1.00000
  O5 O 0.37308 0.41243 0.67678 1.00000
  O6 O 0.58399 0.11433 0.43436 1.00000
  O7 O 0.63215 0.26552 0.15686 1.00000
  O8 O 0.44391 0.76328 0.65556 1.00000
  O9 O 0.39244 0.99051 0.91045 1.00000
  O10 O 0.52745 0.64922 0.16046 1.00000
  O11 O 0.75410 0.49913 0.83877 1.00000
  O12 O 0.80736 0.46877 0.53138 1.00000
  O13 O 0.87099 0.89546 0.19663 1.00000
  O14 O 0.99162 0.84341 0.82992 1.00000

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