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MgV4(NiO6)2

Alexandria ALEX

Alex-ID: agm005228864 · 空间群: C2 (#5)

基础信息

化学式
MgV4(NiO6)2
Alex-ID
agm005228864
元素数
4
位点数
19
空间群
C2 (#5)
晶系
monoclinic
体积
243.94
ų
晶胞参数 a
6.8695
Å
晶胞参数 b
6.8695
Å
晶胞参数 c
5.6718
Å
α 角
73.51
°
β 角
73.51
°
γ 角
78.35
°

组成

元素组成(原子分数)
组成信息
化学式
MgV4(NiO6)2
Mg
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
0.0682
eV/atom
形成能
-2.1330
eV/atom
校正后总能量
-149.6616
eV
原始总能量
-130.1781
eV

电子结构

间接带隙
1.8976
eV
直接带隙
1.9671
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C4D12_104_spg5

分解产物

Mg2V2O7 VO2 V2Ni3O8 MgVO3

计算时间

2023-05-07 23:08:45.339404

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: agm005228864).

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 agm005228864
data_agm005228864
_cell_length_a     6.86950
_cell_length_b     6.86950
_cell_length_c     5.67182
_cell_angle_alpha  73.50922
_cell_angle_beta   73.50922
_cell_angle_gamma  78.35221
_cell_volume       243.93505
_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
  Mg1 Mg 0.70822 0.29178 0.50000 1.00000
  V1 V 0.81989 0.62474 0.95970 1.00000
  V2 V 0.60565 0.83650 0.43151 1.00000
  V3 V 0.37526 0.18011 0.04030 1.00000
  V4 V 0.16350 0.39435 0.56849 1.00000
  Ni1 Ni 0.91382 0.08618 0.00000 1.00000
  Ni2 Ni 0.06470 0.93530 0.50000 1.00000
  O1 O 0.96844 0.81667 0.88598 1.00000
  O2 O 0.98038 0.39202 0.94412 1.00000
  O3 O 0.78734 0.02389 0.39299 1.00000
  O4 O 0.66590 0.66210 0.75397 1.00000
  O5 O 0.60798 0.01962 0.05588 1.00000
  O6 O 0.68615 0.58764 0.28943 1.00000
  O7 O 0.33790 0.33410 0.24603 1.00000
  O8 O 0.35528 0.90327 0.54101 1.00000
  O9 O 0.41236 0.31385 0.71057 1.00000
  O10 O 0.18333 0.03156 0.11402 1.00000
  O11 O 0.09673 0.64472 0.45899 1.00000
  O12 O 0.97611 0.21266 0.60701 1.00000
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