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CaV4(NiO6)2

Alexandria ALEX

Alex-ID: agm005290853 · 空间群: P1 (#1)

基础信息

化学式
CaV4(NiO6)2
Alex-ID
agm005290853
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
255.18
ų
晶胞参数 a
5.6134
Å
晶胞参数 b
6.9108
Å
晶胞参数 c
6.9979
Å
α 角
83.22
°
β 角
77.20
°
γ 角
75.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaV4(NiO6)2
Ca
1.00 · 5.3%
V
4.00 · 21.1%
Ni
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-2.2015
eV/atom
校正后总能量
-151.3711
eV
原始总能量
-131.8876
eV

电子结构

间接带隙
1.5361
eV
直接带隙
1.5591
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C4D12_16_spg5

分解产物

V2Ni3O8 VO2 Ca2V2O7 Ni

计算时间

2023-05-07 23:12:55.524391

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: agm005290853).

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 agm005290853
data_agm005290853
_cell_length_a     5.61335
_cell_length_b     6.91082
_cell_length_c     6.99794
_cell_angle_alpha  83.22135
_cell_angle_beta   77.20416
_cell_angle_gamma  75.00009
_cell_volume       255.17623
_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
  Ca1 Ca 0.23513 0.33662 0.72587 1.00000
  V1 V 0.70448 0.64253 0.80602 1.00000
  V2 V 0.17397 0.86385 0.61101 1.00000
  V3 V 0.79742 0.20537 0.39092 1.00000
  V4 V 0.28771 0.41191 0.19815 1.00000
  Ni1 Ni 0.77101 0.10236 0.92633 1.00000
  Ni2 Ni 0.27193 0.94387 0.08666 1.00000
  O1 O 0.64722 0.83416 0.96180 1.00000
  O2 O 0.80186 0.40182 0.91176 1.00000
  O3 O 0.15493 0.01573 0.81958 1.00000
  O4 O 0.45795 0.64796 0.68751 1.00000
  O5 O 0.80383 0.06697 0.61745 1.00000
  O6 O 0.99129 0.65579 0.64199 1.00000
  O7 O 0.99010 0.37086 0.37349 1.00000
  O8 O 0.29855 0.94037 0.38038 1.00000
  O9 O 0.48089 0.34136 0.40349 1.00000
  O10 O 0.88373 0.06064 0.19293 1.00000
  O11 O 0.24047 0.65480 0.11498 1.00000
  O12 O 0.38254 0.22301 0.01966 1.00000
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